(5aR,8aS)-5a-(3-methoxyphenyl)-2-methyl-4,5,6,7,8,8a-hexahydro-3H-cyclopenta[c]azepin-1-one

C17H23NO2 — CID 86736363

IUPAC(5aR,8aS)-5a-(3-methoxyphenyl)-2-methyl-4,5,6,7,8,8a-hexahydro-3H-cyclopenta[c]azepin-1-one
SMILESCOc1cccc([C@@]23CCC[C@@H]2C(=O)N(C)CCC3)c1
InChIInChI=1S/C17H23NO2/c1-18-11-5-10-17(9-4-8-15(17)16(18)19)13-6-3-7-14(12-13)20-2/h3,6-7,12,15H,4-5,8-11H2,1-2H3/t15-,17+/m1/s1
InChIKeyYTMRJVJWLYJPEU-WBVHZDCISA-N
MW273.38 g/mol
LogP2.99
Rot. Bonds2

About (5aR,8aS)-5a-(3-methoxyphenyl)-2-methyl-4,5,6,7,8,8a-hexahydro-3H-cyclopenta[c]azepin-1-one

(5aR,8aS)-5a-(3-methoxyphenyl)-2-methyl-4,5,6,7,8,8a-hexahydro-3H-cyclopenta[c]azepin-1-one (PubChem CID 86736363) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is (5aR,8aS)-5a-(3-methoxyphenyl)-2-methyl-4,5,6,7,8,8a-hexahydro-3H-cyclopenta[c]azepin-1-one.

Molecular Properties

Compound Name(5aR,8aS)-5a-(3-methoxyphenyl)-2-methyl-4,5,6,7,8,8a-hexahydro-3H-cyclopenta[c]azepin-1-one
PubChem CID86736363
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name(5aR,8aS)-5a-(3-methoxyphenyl)-2-methyl-4,5,6,7,8,8a-hexahydro-3H-cyclopenta[c]azepin-1-one
SMILESCOc1cccc([C@@]23CCC[C@@H]2C(=O)N(C)CCC3)c1
InChIInChI=1S/C17H23NO2/c1-18-11-5-10-17(9-4-8-15(17)16(18)19)13-6-3-7-14(12-13)20-2/h3,6-7,12,15H,4-5,8-11H2,1-2H3/t15-,17+/m1/s1
InChIKeyYTMRJVJWLYJPEU-WBVHZDCISA-N
XLogP2.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (5aR,8aS)-5a-(3-methoxyphenyl)-2-methyl-4,5,6,7,8,8a-hexahydro-3H-cyclopenta[c]azepin-1-one with MolForge

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

Launch Full Analysis

Related Compounds

(5aR,8aR)-5a-(3-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-1-one
CID 70607710
(4aR,6R,8aR)-4a-(3-methoxyphenyl)-2,6-dimethyl-4,5,6,8a-tetrahydro-3H-isoquinolin-1-one
CID 10424075
(3R)-3-(3-methoxyphenyl)-1,3-dimethylazepan-2-one
CID 11831761
4a-(3-methoxyphenyl)-2-(oxolan-2-ylmethyl)-5,6,7,7a-tetrahydro-4H-cyclopenta[c]pyridine-1,3-dione
CID 20534391
(4aS,8aS)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 13107984
7-ethyl-1-(3-methoxyphenyl)-6-methyl-6-azabicyclo[3.2.1]octane;hydrobromide
CID 74070212
(4aR,8aS)-4a-(3-methoxyphenyl)-2-(4-phenylbutyl)-4,5,6,7,8,8a-hexahydroisoquinoline-1,3-dione
CID 86736476
(1R,5R,9R)-5-(3-methoxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-ol
CID 16756733
(3R)-3-(3-methoxyphenyl)-1,3-dimethylpiperidine
CID 129404218
(1R,5R)-5-(3-methoxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one
CID 10106633
1-(3-methoxyphenyl)-3-methylcyclohexan-1-ol
CID 60794651
1-(3-methoxyphenyl)-7-methyl-6-azabicyclo[3.2.1]octane;hydrobromide
CID 3045730

Frequently Asked Questions

What is the IUPAC name of (5aR,8aS)-5a-(3-methoxyphenyl)-2-methyl-4,5,6,7,8,8a-hexahydro-3H-cyclopenta[c]azepin-1-one?
The IUPAC name of (5aR,8aS)-5a-(3-methoxyphenyl)-2-methyl-4,5,6,7,8,8a-hexahydro-3H-cyclopenta[c]azepin-1-one (CID 86736363) is (5aR,8aS)-5a-(3-methoxyphenyl)-2-methyl-4,5,6,7,8,8a-hexahydro-3H-cyclopenta[c]azepin-1-one.
What is the SMILES notation for (5aR,8aS)-5a-(3-methoxyphenyl)-2-methyl-4,5,6,7,8,8a-hexahydro-3H-cyclopenta[c]azepin-1-one?
The canonical SMILES for (5aR,8aS)-5a-(3-methoxyphenyl)-2-methyl-4,5,6,7,8,8a-hexahydro-3H-cyclopenta[c]azepin-1-one is COc1cccc([C@@]23CCC[C@@H]2C(=O)N(C)CCC3)c1.
What is the InChIKey of (5aR,8aS)-5a-(3-methoxyphenyl)-2-methyl-4,5,6,7,8,8a-hexahydro-3H-cyclopenta[c]azepin-1-one?
The InChIKey is YTMRJVJWLYJPEU-WBVHZDCISA-N. The full InChI is InChI=1S/C17H23NO2/c1-18-11-5-10-17(9-4-8-15(17)16(18)19)13-6-3-7-14(12-13)20-2/h3,6-7,12,15H,4-5,8-11H2,1-2H3/t15-,17+/m1/s1.
What are the key properties of (5aR,8aS)-5a-(3-methoxyphenyl)-2-methyl-4,5,6,7,8,8a-hexahydro-3H-cyclopenta[c]azepin-1-one?
(5aR,8aS)-5a-(3-methoxyphenyl)-2-methyl-4,5,6,7,8,8a-hexahydro-3H-cyclopenta[c]azepin-1-one has a molecular weight of 273.38 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,8aS)-5a-(3-methoxyphenyl)-2-methyl-4,5,6,7,8,8a-hexahydro-3H-cyclopenta[c]azepin-1-one is sourced from PubChem (CID 86736363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).