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

C20H21ClN2O2 — CID 71026249

IUPAC(6aS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxamide
SMILESCN1CCc2cc(Cl)c(O)cc2C2c3cccc(C(N)=O)c3CC[C@@H]21
InChIInChI=1S/C20H21ClN2O2/c1-23-8-7-11-9-16(21)18(24)10-15(11)19-13-3-2-4-14(20(22)25)12(13)5-6-17(19)23/h2-4,9-10,17,19,24H,5-8H2,1H3,(H2,22,25)/t17-,19?/m0/s1
InChIKeyQFXZVYPKIACEJD-KKFHFHRHSA-N
MW356.85 g/mol
LogP3.08
Rot. Bonds1

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

(6aS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxamide (PubChem CID 71026249) has the molecular formula C20H21ClN2O2 and a molecular weight of 356.85 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-carboxamide.

Molecular Properties

Compound Name(6aS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxamide
PubChem CID71026249
Molecular FormulaC20H21ClN2O2
Molecular Weight356.85 g/mol
Exact Mass356.13
IUPAC Name(6aS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxamide
SMILESCN1CCc2cc(Cl)c(O)cc2C2c3cccc(C(N)=O)c3CC[C@@H]21
InChIInChI=1S/C20H21ClN2O2/c1-23-8-7-11-9-16(21)18(24)10-15(11)19-13-3-2-4-14(20(22)25)12(13)5-6-17(19)23/h2-4,9-10,17,19,24H,5-8H2,1H3,(H2,22,25)/t17-,19?/m0/s1
InChIKeyQFXZVYPKIACEJD-KKFHFHRHSA-N
XLogP3.08
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 53.08
H-Bond Donors ≤ 52
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-carboxamide?
The IUPAC name of (6aS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxamide (CID 71026249) is (6aS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxamide.
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-carboxamide?
The canonical SMILES for (6aS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxamide is CN1CCc2cc(Cl)c(O)cc2C2c3cccc(C(N)=O)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-carboxamide?
The InChIKey is QFXZVYPKIACEJD-KKFHFHRHSA-N. The full InChI is InChI=1S/C20H21ClN2O2/c1-23-8-7-11-9-16(21)18(24)10-15(11)19-13-3-2-4-14(20(22)25)12(13)5-6-17(19)23/h2-4,9-10,17,19,24H,5-8H2,1H3,(H2,22,25)/t17-,19?/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-carboxamide?
(6aS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxamide has a molecular weight of 356.85 g/mol, XLogP of 3.08, 1 rotatable bonds, 2 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-carboxamide is sourced from PubChem (CID 71026249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).