(6aS,13bS)-11-chloro-4-(3,5-difluorophenyl)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol

C25H22ClF2NO — CID 46232065

IUPAC(6aS,13bS)-11-chloro-4-(3,5-difluorophenyl)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
SMILESCN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(-c4cc(F)cc(F)c4)c3CC[C@@H]21
InChIInChI=1S/C25H22ClF2NO/c1-29-8-7-14-11-22(26)24(30)13-21(14)25-20-4-2-3-18(19(20)5-6-23(25)29)15-9-16(27)12-17(28)10-15/h2-4,9-13,23,25,30H,5-8H2,1H3/t23-,25+/m0/s1
InChIKeyUOQCESDGUHFPMW-UKILVPOCSA-N
MW425.91 g/mol
LogP5.93
Rot. Bonds1

About (6aS,13bS)-11-chloro-4-(3,5-difluorophenyl)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol

(6aS,13bS)-11-chloro-4-(3,5-difluorophenyl)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol (PubChem CID 46232065) has the molecular formula C25H22ClF2NO and a molecular weight of 425.91 g/mol. Its IUPAC name is (6aS,13bS)-11-chloro-4-(3,5-difluorophenyl)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol.

Molecular Properties

Compound Name(6aS,13bS)-11-chloro-4-(3,5-difluorophenyl)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
PubChem CID46232065
Molecular FormulaC25H22ClF2NO
Molecular Weight425.91 g/mol
Exact Mass425.14
IUPAC Name(6aS,13bS)-11-chloro-4-(3,5-difluorophenyl)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
SMILESCN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(-c4cc(F)cc(F)c4)c3CC[C@@H]21
InChIInChI=1S/C25H22ClF2NO/c1-29-8-7-14-11-22(26)24(30)13-21(14)25-20-4-2-3-18(19(20)5-6-23(25)29)15-9-16(27)12-17(28)10-15/h2-4,9-13,23,25,30H,5-8H2,1H3/t23-,25+/m0/s1
InChIKeyUOQCESDGUHFPMW-UKILVPOCSA-N
XLogP5.93
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.91
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (6aS,13bS)-11-chloro-4-(3,5-difluorophenyl)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6aS,13bS)-11-chloro-4-(3,5-difluorophenyl)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol?
The IUPAC name of (6aS,13bS)-11-chloro-4-(3,5-difluorophenyl)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol (CID 46232065) is (6aS,13bS)-11-chloro-4-(3,5-difluorophenyl)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol.
What is the SMILES notation for (6aS,13bS)-11-chloro-4-(3,5-difluorophenyl)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol?
The canonical SMILES for (6aS,13bS)-11-chloro-4-(3,5-difluorophenyl)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol is CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(-c4cc(F)cc(F)c4)c3CC[C@@H]21.
What is the InChIKey of (6aS,13bS)-11-chloro-4-(3,5-difluorophenyl)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol?
The InChIKey is UOQCESDGUHFPMW-UKILVPOCSA-N. The full InChI is InChI=1S/C25H22ClF2NO/c1-29-8-7-14-11-22(26)24(30)13-21(14)25-20-4-2-3-18(19(20)5-6-23(25)29)15-9-16(27)12-17(28)10-15/h2-4,9-13,23,25,30H,5-8H2,1H3/t23-,25+/m0/s1.
What are the key properties of (6aS,13bS)-11-chloro-4-(3,5-difluorophenyl)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol?
(6aS,13bS)-11-chloro-4-(3,5-difluorophenyl)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol has a molecular weight of 425.91 g/mol, XLogP of 5.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,13bS)-11-chloro-4-(3,5-difluorophenyl)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol is sourced from PubChem (CID 46232065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).