8-chloro-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol

C27H29ClN2O — CID 10071501

IUPAC8-chloro-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
SMILESCN(C)c1ccc(/C=C/CN2CCc3cc(Cl)c(O)cc3C(c3ccccc3)C2)cc1
InChIInChI=1S/C27H29ClN2O/c1-29(2)23-12-10-20(11-13-23)7-6-15-30-16-14-22-17-26(28)27(31)18-24(22)25(19-30)21-8-4-3-5-9-21/h3-13,17-18,25,31H,14-16,19H2,1-2H3/b7-6+
InChIKeyWNLBCBQNLPTEAJ-VOTSOKGWSA-N
MW433.00 g/mol
LogP5.82
Rot. Bonds5

About 8-chloro-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol

8-chloro-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol (PubChem CID 10071501) has the molecular formula C27H29ClN2O and a molecular weight of 433.00 g/mol. Its IUPAC name is 8-chloro-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol.

Molecular Properties

Compound Name8-chloro-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
PubChem CID10071501
Molecular FormulaC27H29ClN2O
Molecular Weight433.00 g/mol
Exact Mass432.20
IUPAC Name8-chloro-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
SMILESCN(C)c1ccc(/C=C/CN2CCc3cc(Cl)c(O)cc3C(c3ccccc3)C2)cc1
InChIInChI=1S/C27H29ClN2O/c1-29(2)23-12-10-20(11-13-23)7-6-15-30-16-14-22-17-26(28)27(31)18-24(22)25(19-30)21-8-4-3-5-9-21/h3-13,17-18,25,31H,14-16,19H2,1-2H3/b7-6+
InChIKeyWNLBCBQNLPTEAJ-VOTSOKGWSA-N
XLogP5.82
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.00
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Related Compounds

N-[(6aS,13bR)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-3-yl]methanesulfonamide
CID 11235174
2-Hydroxyclomipramine
CID 10246110
(R)-5-(4-((benzyl(2,4-difluorophenyl)amino)methyl)phenyl)-8-chloro-3-methyl-2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-ol
CID 46231645
(6aS,13bS)-11-chloro-7-methyl-4-(3-nitrophenyl)-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
CID 46231995
(6aS,13bS)-11-chloro-4-[4-(dimethylamino)phenyl]-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
CID 46232067
8-Chloro-5-(3-isothiocyanato-phenyl)-3-methyl-2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-ol
CID 9819535
8-Chloro-3-(4-dimethylamino-butyl)-5-phenyl-2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-ol
CID 9842468
8-Chloro-3-(6-dimethylamino-hexyl)-5-phenyl-2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-ol
CID 9952858
1-[(6aS,13bR)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-3-yl]-3-ethylurea
CID 11223303
N-[(6aS,13bR)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-3-yl]cyclopropanecarboxamide
CID 11315462
ethyl N-[(6aS,13bR)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-3-yl]carbamate
CID 11486421
4-[(Butyl{4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl}amino)methyl]-2-chlorophenol
CID 16049479

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
The IUPAC name of 8-chloro-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol (CID 10071501) is 8-chloro-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol.
What is the SMILES notation for 8-chloro-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
The canonical SMILES for 8-chloro-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol is CN(C)c1ccc(/C=C/CN2CCc3cc(Cl)c(O)cc3C(c3ccccc3)C2)cc1.
What is the InChIKey of 8-chloro-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
The InChIKey is WNLBCBQNLPTEAJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C27H29ClN2O/c1-29(2)23-12-10-20(11-13-23)7-6-15-30-16-14-22-17-26(28)27(31)18-24(22)25(19-30)21-8-4-3-5-9-21/h3-13,17-18,25,31H,14-16,19H2,1-2H3/b7-6+.
What are the key properties of 8-chloro-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
8-chloro-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol has a molecular weight of 433.00 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol is sourced from PubChem (CID 10071501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).