(5aR,8aR)-5a-(3-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-1-one

C16H21NO2 — CID 70607710

IUPAC(5aR,8aR)-5a-(3-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-1-one
SMILESCOc1cccc([C@]23CCCNC(=O)[C@@H]2CCC3)c1
InChIInChI=1S/C16H21NO2/c1-19-13-6-2-5-12(11-13)16-8-3-7-14(16)15(18)17-10-4-9-16/h2,5-6,11,14H,3-4,7-10H2,1H3,(H,17,18)/t14-,16-/m0/s1
InChIKeyPEDXFSYCVICRFX-HOCLYGCPSA-N
MW259.35 g/mol
LogP2.64
Rot. Bonds2

About (5aR,8aR)-5a-(3-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-1-one

(5aR,8aR)-5a-(3-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-1-one (PubChem CID 70607710) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (5aR,8aR)-5a-(3-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-1-one.

Molecular Properties

Compound Name(5aR,8aR)-5a-(3-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-1-one
PubChem CID70607710
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name(5aR,8aR)-5a-(3-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-1-one
SMILESCOc1cccc([C@]23CCCNC(=O)[C@@H]2CCC3)c1
InChIInChI=1S/C16H21NO2/c1-19-13-6-2-5-12(11-13)16-8-3-7-14(16)15(18)17-10-4-9-16/h2,5-6,11,14H,3-4,7-10H2,1H3,(H,17,18)/t14-,16-/m0/s1
InChIKeyPEDXFSYCVICRFX-HOCLYGCPSA-N
XLogP2.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (5aR,8aR)-5a-(3-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-1-one with MolForge

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Related Compounds

(5aR,8aS)-5a-(3-methoxyphenyl)-2-methyl-4,5,6,7,8,8a-hexahydro-3H-cyclopenta[c]azepin-1-one
CID 86736363
5a-(3-methoxyphenyl)-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[c]azepin-3-one
CID 21330649
(3S)-3-(3-methoxyphenyl)-3-methylpyrrolidin-2-one
CID 11264195
(1R,5R)-5-(3-methoxyphenyl)-2-azabicyclo[3.3.1]nonan-9-one
CID 16756620
1-(3-methoxyphenyl)-7-methyl-6-azabicyclo[3.2.1]octane;hydrobromide
CID 3045730
(1S,5S)-5-(3-methoxyphenyl)-2-azabicyclo[3.3.1]nonane
CID 125485645
1-(3-methoxyphenyl)-2-methylcyclopentan-1-amine
CID 79679338
trans-(1R,2S)-1-(3-methoxyphenyl)-2-methylcyclopentan-1-ol
CID 124509188
4a-(3-methoxyphenyl)-2-(oxolan-2-ylmethyl)-5,6,7,7a-tetrahydro-4H-cyclopenta[c]pyridine-1,3-dione
CID 20534391
1-(3-methoxyphenyl)cyclobutane-1-carbaldehyde
CID 83684685
1-methoxy-3-[1,4,4-tris(3-methoxyphenyl)cyclohexyl]benzene
CID 23534042
(4aR,8aR)-4a-(3-methoxyphenyl)-1,2,3,4,5,7,8,8a-octahydroisoquinolin-6-one;ethene
CID 70577141

Frequently Asked Questions

What is the IUPAC name of (5aR,8aR)-5a-(3-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-1-one?
The IUPAC name of (5aR,8aR)-5a-(3-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-1-one (CID 70607710) is (5aR,8aR)-5a-(3-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-1-one.
What is the SMILES notation for (5aR,8aR)-5a-(3-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-1-one?
The canonical SMILES for (5aR,8aR)-5a-(3-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-1-one is COc1cccc([C@]23CCCNC(=O)[C@@H]2CCC3)c1.
What is the InChIKey of (5aR,8aR)-5a-(3-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-1-one?
The InChIKey is PEDXFSYCVICRFX-HOCLYGCPSA-N. The full InChI is InChI=1S/C16H21NO2/c1-19-13-6-2-5-12(11-13)16-8-3-7-14(16)15(18)17-10-4-9-16/h2,5-6,11,14H,3-4,7-10H2,1H3,(H,17,18)/t14-,16-/m0/s1.
What are the key properties of (5aR,8aR)-5a-(3-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-1-one?
(5aR,8aR)-5a-(3-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-1-one has a molecular weight of 259.35 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,8aR)-5a-(3-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-1-one is sourced from PubChem (CID 70607710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).