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

C26H23ClN2O — CID 46231994

IUPAC3-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]benzonitrile
SMILESCN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(-c4cccc(C#N)c4)c3CC[C@@H]21
InChIInChI=1S/C26H23ClN2O/c1-29-11-10-18-13-23(27)25(30)14-22(18)26-21-7-3-6-19(20(21)8-9-24(26)29)17-5-2-4-16(12-17)15-28/h2-7,12-14,24,26,30H,8-11H2,1H3/t24-,26+/m0/s1
InChIKeyALORGORVZSRMKI-AZGAKELHSA-N
MW414.94 g/mol
LogP5.52
Rot. Bonds1

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

3-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]benzonitrile (PubChem CID 46231994) has the molecular formula C26H23ClN2O and a molecular weight of 414.94 g/mol. Its IUPAC name is 3-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]benzonitrile
PubChem CID46231994
Molecular FormulaC26H23ClN2O
Molecular Weight414.94 g/mol
Exact Mass414.15
IUPAC Name3-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]benzonitrile
SMILESCN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(-c4cccc(C#N)c4)c3CC[C@@H]21
InChIInChI=1S/C26H23ClN2O/c1-29-11-10-18-13-23(27)25(30)14-22(18)26-21-7-3-6-19(20(21)8-9-24(26)29)17-5-2-4-16(12-17)15-28/h2-7,12-14,24,26,30H,8-11H2,1H3/t24-,26+/m0/s1
InChIKeyALORGORVZSRMKI-AZGAKELHSA-N
XLogP5.52
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.94
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(6aS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carbonitrile
CID 71026295
(6aS,13bS)-11-chloro-4-[4-(hydroxymethyl)phenyl]-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
CID 46232134
(6aS,13bS)-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol;hydrochloride
CID 135797830
(6aS,13bS)-11-chloro-12-hydroxy-N,N,7-trimethyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxamide
CID 11211315
3-amino-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
CID 75180270
(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carbaldehyde;(6aS,13bS)-11-chloro-4-(1H-imidazol-2-yl)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol;oxaldehyde
CID 158928678
11-chloro-12-hydroxy-7-methyl-N-(2-phenylethyl)-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxamide
CID 11155428
1-(11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl)-3-(2,6-dichloro-4-pyridinyl)urea
CID 11466490
(6aS)-2-bromo-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
CID 71026253
prop-2-enyl 11-chloro-12-hydroxy-7-methyl-N-prop-2-enyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboximidothioate
CID 143031216
bis((6aS,13bR)-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol);acetaldehyde;2-methyl-1,3-benzothiazole
CID 159472445
ethyl 12-hydroxy-7,11-dimethyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxylate;molecular hydrogen
CID 143031149

Frequently Asked Questions

What is the IUPAC name of 3-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]benzonitrile?
The IUPAC name of 3-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]benzonitrile (CID 46231994) is 3-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]benzonitrile.
What is the SMILES notation for 3-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]benzonitrile?
The canonical SMILES for 3-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]benzonitrile is CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(-c4cccc(C#N)c4)c3CC[C@@H]21.
What is the InChIKey of 3-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]benzonitrile?
The InChIKey is ALORGORVZSRMKI-AZGAKELHSA-N. The full InChI is InChI=1S/C26H23ClN2O/c1-29-11-10-18-13-23(27)25(30)14-22(18)26-21-7-3-6-19(20(21)8-9-24(26)29)17-5-2-4-16(12-17)15-28/h2-7,12-14,24,26,30H,8-11H2,1H3/t24-,26+/m0/s1.
What are the key properties of 3-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]benzonitrile?
3-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]benzonitrile has a molecular weight of 414.94 g/mol, XLogP of 5.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]benzonitrile is sourced from PubChem (CID 46231994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).