(5R)-5-[4-(anilinomethyl)phenyl]-8-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol

C24H25ClN2O — CID 46231589

IUPAC(5R)-5-[4-(anilinomethyl)phenyl]-8-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
SMILESCN1CCc2cc(Cl)c(O)cc2[C@@H](c2ccc(CNc3ccccc3)cc2)C1
InChIInChI=1S/C24H25ClN2O/c1-27-12-11-19-13-23(25)24(28)14-21(19)22(16-27)18-9-7-17(8-10-18)15-26-20-5-3-2-4-6-20/h2-10,13-14,22,26,28H,11-12,15-16H2,1H3/t22-/m1/s1
InChIKeyBHXRASLIUBTTGT-JOCHJYFZSA-N
MW392.93 g/mol
LogP5.28
Rot. Bonds4

About (5R)-5-[4-(anilinomethyl)phenyl]-8-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol

(5R)-5-[4-(anilinomethyl)phenyl]-8-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol (PubChem CID 46231589) has the molecular formula C24H25ClN2O and a molecular weight of 392.93 g/mol. Its IUPAC name is (5R)-5-[4-(anilinomethyl)phenyl]-8-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol.

Molecular Properties

Compound Name(5R)-5-[4-(anilinomethyl)phenyl]-8-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
PubChem CID46231589
Molecular FormulaC24H25ClN2O
Molecular Weight392.93 g/mol
Exact Mass392.17
IUPAC Name(5R)-5-[4-(anilinomethyl)phenyl]-8-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
SMILESCN1CCc2cc(Cl)c(O)cc2[C@@H](c2ccc(CNc3ccccc3)cc2)C1
InChIInChI=1S/C24H25ClN2O/c1-27-12-11-19-13-23(25)24(28)14-21(19)22(16-27)18-9-7-17(8-10-18)15-26-20-5-3-2-4-6-20/h2-10,13-14,22,26,28H,11-12,15-16H2,1H3/t22-/m1/s1
InChIKeyBHXRASLIUBTTGT-JOCHJYFZSA-N
XLogP5.28
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.93
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (5R)-5-[4-(anilinomethyl)phenyl]-8-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol with MolForge

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Related Compounds

2-Hydroxydemethylclomipramine
CID 91617717
(R)-8-chloro-5-(4-((cyclobutylamino)methyl)phenyl)-3-methyl-2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-ol
CID 46231541
(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-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
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
(6aS,13bR)-3-amino-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
CID 46231646
8-Chloro-3-[(E)-3-(4-dimethylamino-phenyl)-allyl]-5-phenyl-2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-ol
CID 10071501
8-Chloro-3-(4-methylamino-butyl)-5-phenyl-2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-ol
CID 10570422
8-Chloro-3-[2-(4-dimethylamino-phenyl)-ethyl]-5-phenyl-2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-ol
CID 10574176

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[4-(anilinomethyl)phenyl]-8-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
The IUPAC name of (5R)-5-[4-(anilinomethyl)phenyl]-8-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol (CID 46231589) is (5R)-5-[4-(anilinomethyl)phenyl]-8-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol.
What is the SMILES notation for (5R)-5-[4-(anilinomethyl)phenyl]-8-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
The canonical SMILES for (5R)-5-[4-(anilinomethyl)phenyl]-8-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol is CN1CCc2cc(Cl)c(O)cc2[C@@H](c2ccc(CNc3ccccc3)cc2)C1.
What is the InChIKey of (5R)-5-[4-(anilinomethyl)phenyl]-8-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
The InChIKey is BHXRASLIUBTTGT-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H25ClN2O/c1-27-12-11-19-13-23(25)24(28)14-21(19)22(16-27)18-9-7-17(8-10-18)15-26-20-5-3-2-4-6-20/h2-10,13-14,22,26,28H,11-12,15-16H2,1H3/t22-/m1/s1.
What are the key properties of (5R)-5-[4-(anilinomethyl)phenyl]-8-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
(5R)-5-[4-(anilinomethyl)phenyl]-8-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol has a molecular weight of 392.93 g/mol, XLogP of 5.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[4-(anilinomethyl)phenyl]-8-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol is sourced from PubChem (CID 46231589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).