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

C25H24ClNO — CID 46231992

IUPAC(6aS,13bS)-11-chloro-7-methyl-4-phenyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
SMILESCN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(-c4ccccc4)c3CC[C@@H]21
InChIInChI=1S/C25H24ClNO/c1-27-13-12-17-14-22(26)24(28)15-21(17)25-20-9-5-8-18(16-6-3-2-4-7-16)19(20)10-11-23(25)27/h2-9,14-15,23,25,28H,10-13H2,1H3/t23-,25+/m0/s1
InChIKeyQZNCIWJMJBFQLD-UKILVPOCSA-N
MW389.93 g/mol
LogP5.65
Rot. Bonds1

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

(6aS,13bS)-11-chloro-7-methyl-4-phenyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol (PubChem CID 46231992) has the molecular formula C25H24ClNO and a molecular weight of 389.93 g/mol. Its IUPAC name is (6aS,13bS)-11-chloro-7-methyl-4-phenyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol.

Molecular Properties

Compound Name(6aS,13bS)-11-chloro-7-methyl-4-phenyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
PubChem CID46231992
Molecular FormulaC25H24ClNO
Molecular Weight389.93 g/mol
Exact Mass389.15
IUPAC Name(6aS,13bS)-11-chloro-7-methyl-4-phenyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
SMILESCN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(-c4ccccc4)c3CC[C@@H]21
InChIInChI=1S/C25H24ClNO/c1-27-13-12-17-14-22(26)24(28)15-21(17)25-20-9-5-8-18(16-6-3-2-4-7-16)19(20)10-11-23(25)27/h2-9,14-15,23,25,28H,10-13H2,1H3/t23-,25+/m0/s1
InChIKeyQZNCIWJMJBFQLD-UKILVPOCSA-N
XLogP5.65
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.93
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6aS,13bS)-11-chloro-7-methyl-4-phenyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol?
The IUPAC name of (6aS,13bS)-11-chloro-7-methyl-4-phenyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol (CID 46231992) is (6aS,13bS)-11-chloro-7-methyl-4-phenyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol.
What is the SMILES notation for (6aS,13bS)-11-chloro-7-methyl-4-phenyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol?
The canonical SMILES for (6aS,13bS)-11-chloro-7-methyl-4-phenyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol is CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(-c4ccccc4)c3CC[C@@H]21.
What is the InChIKey of (6aS,13bS)-11-chloro-7-methyl-4-phenyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol?
The InChIKey is QZNCIWJMJBFQLD-UKILVPOCSA-N. The full InChI is InChI=1S/C25H24ClNO/c1-27-13-12-17-14-22(26)24(28)15-21(17)25-20-9-5-8-18(16-6-3-2-4-7-16)19(20)10-11-23(25)27/h2-9,14-15,23,25,28H,10-13H2,1H3/t23-,25+/m0/s1.
What are the key properties of (6aS,13bS)-11-chloro-7-methyl-4-phenyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol?
(6aS,13bS)-11-chloro-7-methyl-4-phenyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol has a molecular weight of 389.93 g/mol, XLogP of 5.65, 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-7-methyl-4-phenyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol is sourced from PubChem (CID 46231992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).