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

C26H29ClN2O — CID 10574176

IUPAC8-chloro-3-[2-[4-(dimethylamino)phenyl]ethyl]-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
SMILESCN(C)c1ccc(CCN2CCc3cc(Cl)c(O)cc3C(c3ccccc3)C2)cc1
InChIInChI=1S/C26H29ClN2O/c1-28(2)22-10-8-19(9-11-22)12-14-29-15-13-21-16-25(27)26(30)17-23(21)24(18-29)20-6-4-3-5-7-20/h3-11,16-17,24,30H,12-15,18H2,1-2H3
InChIKeyHNNOJBGMULILCR-UHFFFAOYSA-N
MW420.98 g/mol
LogP5.34
Rot. Bonds5

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

8-chloro-3-[2-[4-(dimethylamino)phenyl]ethyl]-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol (PubChem CID 10574176) has the molecular formula C26H29ClN2O and a molecular weight of 420.98 g/mol. Its IUPAC name is 8-chloro-3-[2-[4-(dimethylamino)phenyl]ethyl]-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol.

Molecular Properties

Compound Name8-chloro-3-[2-[4-(dimethylamino)phenyl]ethyl]-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
PubChem CID10574176
Molecular FormulaC26H29ClN2O
Molecular Weight420.98 g/mol
Exact Mass420.20
IUPAC Name8-chloro-3-[2-[4-(dimethylamino)phenyl]ethyl]-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
SMILESCN(C)c1ccc(CCN2CCc3cc(Cl)c(O)cc3C(c3ccccc3)C2)cc1
InChIInChI=1S/C26H29ClN2O/c1-28(2)22-10-8-19(9-11-22)12-14-29-15-13-21-16-25(27)26(30)17-23(21)24(18-29)20-6-4-3-5-7-20/h3-11,16-17,24,30H,12-15,18H2,1-2H3
InChIKeyHNNOJBGMULILCR-UHFFFAOYSA-N
XLogP5.34
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.98
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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

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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-[2-[4-(dimethylamino)phenyl]ethyl]-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
The IUPAC name of 8-chloro-3-[2-[4-(dimethylamino)phenyl]ethyl]-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol (CID 10574176) is 8-chloro-3-[2-[4-(dimethylamino)phenyl]ethyl]-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol.
What is the SMILES notation for 8-chloro-3-[2-[4-(dimethylamino)phenyl]ethyl]-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
The canonical SMILES for 8-chloro-3-[2-[4-(dimethylamino)phenyl]ethyl]-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol is CN(C)c1ccc(CCN2CCc3cc(Cl)c(O)cc3C(c3ccccc3)C2)cc1.
What is the InChIKey of 8-chloro-3-[2-[4-(dimethylamino)phenyl]ethyl]-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
The InChIKey is HNNOJBGMULILCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O/c1-28(2)22-10-8-19(9-11-22)12-14-29-15-13-21-16-25(27)26(30)17-23(21)24(18-29)20-6-4-3-5-7-20/h3-11,16-17,24,30H,12-15,18H2,1-2H3.
What are the key properties of 8-chloro-3-[2-[4-(dimethylamino)phenyl]ethyl]-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
8-chloro-3-[2-[4-(dimethylamino)phenyl]ethyl]-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol has a molecular weight of 420.98 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-[2-[4-(dimethylamino)phenyl]ethyl]-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol is sourced from PubChem (CID 10574176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).