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Benzoxepine

Organische heterozyklische Verbindungen, die aus Benzol bestehen, das mit einem Oxepin fusioniert ist; Oxepine sind ein siebengliedriger Ring mit einem Sauerstoffatom, sechs Kohlenstoffatomen und drei Doppelbindungen.
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1

Doxepin-d3 Hydrochloride, TRC

CAS: 347840-07-7 Summenformel: C19 2H3 H18 N O . Cl H Molekulargewicht (g/mol): 318.86 Synonym: Doxepin-D3 Hydrochloride (cis/trans),3-Dibenz[b,e]oxepin-11(6H)-ylidene-N-methyl-N-(methyl-d3)-1-propanamine hydrochloride IUPAC-Name: 3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methyl-N-(trideuteriomethyl)propan-1-amine;hydrochloride SMILES: Cl.[2H]C([2H])([2H])N(C)CCC=C1c2ccccc2COc3ccccc13

IUPAC-Name 3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methyl-N-(trideuteriomethyl)propan-1-amine;hydrochloride
CAS 347840-07-7
Molekulargewicht (g/mol) 318.86
SMILES Cl.[2H]C([2H])([2H])N(C)CCC=C1c2ccccc2COc3ccccc13
Synonym Doxepin-D3 Hydrochloride (cis/trans),3-Dibenz[b,e]oxepin-11(6H)-ylidene-N-methyl-N-(methyl-d3)-1-propanamine hydrochloride
Summenformel C19 2H3 H18 N O . Cl H
2

11-[3-(Dimethylamino)propyl]-6,11-dihydrocibenz[b,e]oxepin-11-ol, TRC

CAS: 4504-88-5 Summenformel: C19 H23 N O2 Molekulargewicht (g/mol): 297.39 Synonym: (11RS)-11-[3-(Dimethylamino)-propyl]-6,11-dihydrodibenzo[b,e]oxepin-11-ol,Doxepin Hydrochloride Imp. B (EP),Doxepinol IUPAC-Name: 11-[3-(dimethylamino)propyl]-6H-benzo[c][1]benzoxepin-11-ol SMILES: CN(C)CCCC1(O)c2ccccc2COc3ccccc13

IUPAC-Name 11-[3-(dimethylamino)propyl]-6H-benzo[c][1]benzoxepin-11-ol
CAS 4504-88-5
Molekulargewicht (g/mol) 297.39
SMILES CN(C)CCCC1(O)c2ccccc2COc3ccccc13
Synonym (11RS)-11-[3-(Dimethylamino)-propyl]-6,11-dihydrodibenzo[b,e]oxepin-11-ol,Doxepin Hydrochloride Imp. B (EP),Doxepinol
Summenformel C19 H23 N O2
3

Olopatadine N-Oxide, TRC

CAS: 173174-07-7 Summenformel: C21 H23 N O4 Molekulargewicht (g/mol): 353.41 IUPAC-Name: (3Z)-3-[2-(carboxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]-N,N-dimethylpropan-1-amine oxide SMILES: C[N](CC/C=C1C(C=C(CC(O)=O)C=C2)=C2OCC3=CC=CC=C\13)(C)=O

IUPAC-Name (3Z)-3-[2-(carboxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]-N,N-dimethylpropan-1-amine oxide
CAS 173174-07-7
Molekulargewicht (g/mol) 353.41
SMILES C[N](CC/C=C1C(C=C(CC(O)=O)C=C2)=C2OCC3=CC=CC=C\13)(C)=O
Summenformel C21 H23 N O4
4

Doxepin Hydrochloride, TRC

CAS: 1229-29-4 Summenformel: C19 H21 N O . Cl H Molekulargewicht (g/mol): 315.84 Synonym: Doxepin Hydrochloride,3-Dibenz[b,e]oxepin-11(6H)-ylidene-N,N-dimethyl-1-propanamine hydrochloride,Dibenz[b,e]oxepin, 1-propanamine deriv.,Adapin,Aponal,Curatin,Doxepin hydrochloride,Doxepine hydrochloride,N,N-Dimethyldibenz[b,e]oxepin-δ11(6H),γ-propylamine hydrochloride,P 3693A,Quitaxon,Sinequan,Sinequin IUPAC-Name: (3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride SMILES: Cl.CN(C)CC\C=C\1/c2ccccc2COc3ccccc13

IUPAC-Name (3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride
CAS 1229-29-4
Molekulargewicht (g/mol) 315.84
SMILES Cl.CN(C)CC\C=C\1/c2ccccc2COc3ccccc13
Synonym Doxepin Hydrochloride,3-Dibenz[b,e]oxepin-11(6H)-ylidene-N,N-dimethyl-1-propanamine hydrochloride,Dibenz[b,e]oxepin, 1-propanamine deriv.,Adapin,Aponal,Curatin,Doxepin hydrochloride,Doxepine hydrochloride,N,N-Dimethyldibenz[b,e]oxepin-δ11(6H),γ-propylamine hydrochloride,P 3693A,Quitaxon,Sinequan,Sinequin
Summenformel C19 H21 N O . Cl H
5

Alpha-Hydroxy Olopatadine (>90%), TRC

CAS: 1331822-32-2 Summenformel: C21 H23 N O4 Molekulargewicht (g/mol): 353.41 Synonym: 11-[3-(Dimethylamino)propylidene]-6,11-dihydro-α-hydroxydibenz[b,e]oxepin-2-acetic Acid,α-Hydroxyolopatadine IUPAC-Name: 2-[11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]-2-hydroxyacetic acid SMILES: CN(C)CCC=C1c2ccccc2COc3ccc(cc13)C(O)C(=O)O

IUPAC-Name 2-[11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]-2-hydroxyacetic acid
CAS 1331822-32-2
Molekulargewicht (g/mol) 353.41
SMILES CN(C)CCC=C1c2ccccc2COc3ccc(cc13)C(O)C(=O)O
Synonym 11-[3-(Dimethylamino)propylidene]-6,11-dihydro-α-hydroxydibenz[b,e]oxepin-2-acetic Acid,α-Hydroxyolopatadine
Summenformel C21 H23 N O4
6

Alpha-Hydroxy Olopatadine Hydrochloride, TRC

CAS: 1331668-21-3 Summenformel: C21 H23 N O4 . Cl H Molekulargewicht (g/mol): 389.87 Synonym: 11-[3-(Dimethylamino)propylidene]-6,11-dihydro-α-hydroxydibenz[b,e]oxepin-2-acetic Acid Hydrochloride (1:1) IUPAC-Name: 2-[11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]-2-hydroxyacetic acid;hydrochloride SMILES: Cl.CN(C)CCC=C1c2ccccc2COc3ccc(cc13)C(O)C(=O)O

IUPAC-Name 2-[11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]-2-hydroxyacetic acid;hydrochloride
CAS 1331668-21-3
Molekulargewicht (g/mol) 389.87
SMILES Cl.CN(C)CCC=C1c2ccccc2COc3ccc(cc13)C(O)C(=O)O
Synonym 11-[3-(Dimethylamino)propylidene]-6,11-dihydro-α-hydroxydibenz[b,e]oxepin-2-acetic Acid Hydrochloride (1:1)
Summenformel C21 H23 N O4 . Cl H
7

Olopatadine, TRC

CAS: 113806-05-6 Summenformel: C21H23NO3 Molekulargewicht (g/mol): 337.41 Synonym: (Z)-11-[3-(Dimethylamino)propylidene]-6,11-dihydrodibenz[b,e]oxepin-2-acetic Acid,11-[(Z)-3-(Dimethylamino)propylidene]-6,11-dihydrodibenz[b,e]oxepin-2-acetic Acid,Opatanol,Pataday,Patanol IUPAC-Name: 2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid SMILES: CN(C)CC\C=C/1\c2ccccc2COc3ccc(CC(=O)O)cc13

IUPAC-Name 2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
CAS 113806-05-6
Molekulargewicht (g/mol) 337.41
SMILES CN(C)CC\C=C/1\c2ccccc2COc3ccc(CC(=O)O)cc13
Synonym (Z)-11-[3-(Dimethylamino)propylidene]-6,11-dihydrodibenz[b,e]oxepin-2-acetic Acid,11-[(Z)-3-(Dimethylamino)propylidene]-6,11-dihydrodibenz[b,e]oxepin-2-acetic Acid,Opatanol,Pataday,Patanol
Summenformel C21H23NO3
8

Asenapine N-Oxide, TRC

CAS: 128949-51-9 Summenformel: C17 H16 Cl N O2 Molekulargewicht (g/mol): 301.77 Synonym: (3aR-trans)-5-Chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz[2,3:6,7]oxepino[4,5-c]pyrrole 2-Oxide; IUPAC-Name: (2R,6R)-9-chloro-4-methyl-4-oxido-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene SMILES: C[N+]1([O-])CC2C(C1)c3cc(Cl)ccc3Oc4ccccc24

IUPAC-Name (2R,6R)-9-chloro-4-methyl-4-oxido-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene
CAS 128949-51-9
Molekulargewicht (g/mol) 301.77
SMILES C[N+]1([O-])CC2C(C1)c3cc(Cl)ccc3Oc4ccccc24
Synonym (3aR-trans)-5-Chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz[2,3:6,7]oxepino[4,5-c]pyrrole 2-Oxide;
Summenformel C17 H16 Cl N O2
9

(E)-Olopatadine Hydrochloride, TRC

CAS: 949141-22-4 Summenformel: C21 H23 N O3 . Cl H Molekulargewicht (g/mol): 373.87 Synonym: (11E)-11-[3-(Dimethylamino)propylidene]-6,11-dihydrodibenz[b,e]oxepin-2-acetic Acid Hydrochloride (1:1),(E)-Olopatadine Hydrochloride IUPAC-Name: 2-[(11E)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid;hydrochloride SMILES: Cl.CN(C)CC\C=C\1/c2ccccc2COc3ccc(CC(=O)O)cc13

IUPAC-Name 2-[(11E)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid;hydrochloride
CAS 949141-22-4
Molekulargewicht (g/mol) 373.87
SMILES Cl.CN(C)CC\C=C\1/c2ccccc2COc3ccc(CC(=O)O)cc13
Synonym (11E)-11-[3-(Dimethylamino)propylidene]-6,11-dihydrodibenz[b,e]oxepin-2-acetic Acid Hydrochloride (1:1),(E)-Olopatadine Hydrochloride
Summenformel C21 H23 N O3 . Cl H
10

(Z)-11-(3-(Dimethylamino)propylidene)-6,11-dihydrodibenzo[b,e]oxepine-2-carbaldehyde Hydrochloride, TRC

Summenformel: C20 H21 N O2 . Cl H Molekulargewicht (g/mol): 343.8472 Synonym: Olopatadine Carbaldehyde Hydrochloride,Olopatadine Related Compound,Olopatadine Carbaldehyde (Z)-Isomer; IUPAC-Name: (11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepine-2-carbaldehyde;hydrochloride SMILES: Cl.CN(C)CC\C=C/1\c2ccccc2COc3ccc(C=O)cc13

IUPAC-Name (11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepine-2-carbaldehyde;hydrochloride
Molekulargewicht (g/mol) 343.8472
SMILES Cl.CN(C)CC\C=C/1\c2ccccc2COc3ccc(C=O)cc13
Synonym Olopatadine Carbaldehyde Hydrochloride,Olopatadine Related Compound,Olopatadine Carbaldehyde (Z)-Isomer;
Summenformel C20 H21 N O2 . Cl H
11

(Z)-Doxepin Hydrochloride, TRC

CAS: 25127-31-5 Summenformel: C19H22ClNO Molekulargewicht (g/mol): 315.84 Synonym: (3Z)-3-(Dibenz[b,e]oxepin-11(6H)-ylidene)-N,N-dimethyl-1-propanamine Hydrochloride,(Z)-3-(Dibenz[b,e]oxepin-11(6H)-ylidene)-N,N-dimethyl-1-propanamine Hydrochloride,(Z)-N,N-dimethyldibenz[b,e]oxepin-delta11(6H),gamma-propylamine Hydrochloride,Dibenz[b,e]oxepin 1-Propanamine deriv. SMILES: Cl.CN(C)CC\C=C/1\c2ccccc2COc3ccccc13

CAS 25127-31-5
Molekulargewicht (g/mol) 315.84
SMILES Cl.CN(C)CC\C=C/1\c2ccccc2COc3ccccc13
Synonym (3Z)-3-(Dibenz[b,e]oxepin-11(6H)-ylidene)-N,N-dimethyl-1-propanamine Hydrochloride,(Z)-3-(Dibenz[b,e]oxepin-11(6H)-ylidene)-N,N-dimethyl-1-propanamine Hydrochloride,(Z)-N,N-dimethyldibenz[b,e]oxepin-delta11(6H),gamma-propylamine Hydrochloride,Dibenz[b,e]oxepin 1-Propanamine deriv.
Summenformel C19H22ClNO
12

N-Desmethyl Asenapine-d4 Hydrochloride, TRC

CAS: 1246820-54-1 Summenformel: C16H11D4Cl2NO Molekulargewicht (g/mol): 312.23 Synonym: (3aR,12bR)-rel-5-Chloro-2,3,3a,12b-tetrahydro-1H-dibenz[2,3:6,7]oxepino[4,5-c]pyrrole-d4 Hydrochloride SMILES: ClC1=CC2=C(C=C1)OC3=C(C=CC=C3)[C@@]4([H])[C@@]2([H])C([2H])([2H])NC4([2H])[2H].Cl

CAS 1246820-54-1
Molekulargewicht (g/mol) 312.23
SMILES ClC1=CC2=C(C=C1)OC3=C(C=CC=C3)[C@@]4([H])[C@@]2([H])C([2H])([2H])NC4([2H])[2H].Cl
Synonym (3aR,12bR)-rel-5-Chloro-2,3,3a,12b-tetrahydro-1H-dibenz[2,3:6,7]oxepino[4,5-c]pyrrole-d4 Hydrochloride
Summenformel C16H11D4Cl2NO