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

C20H19ClN2O — CID 71026295

IUPAC(6aS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carbonitrile
SMILESCN1CCc2cc(Cl)c(O)cc2C2c3cccc(C#N)c3CC[C@@H]21
InChIInChI=1S/C20H19ClN2O/c1-23-8-7-12-9-17(21)19(24)10-16(12)20-15-4-2-3-13(11-22)14(15)5-6-18(20)23/h2-4,9-10,18,20,24H,5-8H2,1H3/t18-,20?/m0/s1
InChIKeyCXUYOOFBSRHYSG-LROBGIAVSA-N
MW338.84 g/mol
LogP3.85
Rot. Bonds

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

(6aS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carbonitrile (PubChem CID 71026295) has the molecular formula C20H19ClN2O and a molecular weight of 338.84 g/mol. Its IUPAC name is (6aS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carbonitrile.

Molecular Properties

Compound Name(6aS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carbonitrile
PubChem CID71026295
Molecular FormulaC20H19ClN2O
Molecular Weight338.84 g/mol
Exact Mass338.12
IUPAC Name(6aS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carbonitrile
SMILESCN1CCc2cc(Cl)c(O)cc2C2c3cccc(C#N)c3CC[C@@H]21
InChIInChI=1S/C20H19ClN2O/c1-23-8-7-12-9-17(21)19(24)10-16(12)20-15-4-2-3-13(11-22)14(15)5-6-18(20)23/h2-4,9-10,18,20,24H,5-8H2,1H3/t18-,20?/m0/s1
InChIKeyCXUYOOFBSRHYSG-LROBGIAVSA-N
XLogP3.85
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6aS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carbonitrile?
The IUPAC name of (6aS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carbonitrile (CID 71026295) is (6aS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carbonitrile.
What is the SMILES notation for (6aS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carbonitrile?
The canonical SMILES for (6aS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carbonitrile is CN1CCc2cc(Cl)c(O)cc2C2c3cccc(C#N)c3CC[C@@H]21.
What is the InChIKey of (6aS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carbonitrile?
The InChIKey is CXUYOOFBSRHYSG-LROBGIAVSA-N. The full InChI is InChI=1S/C20H19ClN2O/c1-23-8-7-12-9-17(21)19(24)10-16(12)20-15-4-2-3-13(11-22)14(15)5-6-18(20)23/h2-4,9-10,18,20,24H,5-8H2,1H3/t18-,20?/m0/s1.
What are the key properties of (6aS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carbonitrile?
(6aS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carbonitrile has a molecular weight of 338.84 g/mol, XLogP of 3.85, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carbonitrile is sourced from PubChem (CID 71026295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).