5a-(3-methoxyphenyl)-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[c]azepin-3-one

C17H23NO2 — CID 21330649

IUPAC5a-(3-methoxyphenyl)-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[c]azepin-3-one
SMILESCOc1cccc(C23CCCCC2CNC(=O)CC3)c1
InChIInChI=1S/C17H23NO2/c1-20-15-7-4-6-13(11-15)17-9-3-2-5-14(17)12-18-16(19)8-10-17/h4,6-7,11,14H,2-3,5,8-10,12H2,1H3,(H,18,19)
InChIKeyLKUMXIGCBXQQJH-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.03
Rot. Bonds2

About 5a-(3-methoxyphenyl)-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[c]azepin-3-one

5a-(3-methoxyphenyl)-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[c]azepin-3-one (PubChem CID 21330649) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 5a-(3-methoxyphenyl)-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[c]azepin-3-one.

Molecular Properties

Compound Name5a-(3-methoxyphenyl)-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[c]azepin-3-one
PubChem CID21330649
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name5a-(3-methoxyphenyl)-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[c]azepin-3-one
SMILESCOc1cccc(C23CCCCC2CNC(=O)CC3)c1
InChIInChI=1S/C17H23NO2/c1-20-15-7-4-6-13(11-15)17-9-3-2-5-14(17)12-18-16(19)8-10-17/h4,6-7,11,14H,2-3,5,8-10,12H2,1H3,(H,18,19)
InChIKeyLKUMXIGCBXQQJH-UHFFFAOYSA-N
XLogP3.03
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5a-(3-methoxyphenyl)-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[c]azepin-3-one with MolForge

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Related Compounds

(4aS,8aS)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 13107984
(5aR,8aR)-5a-(3-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-1-one
CID 70607710
(4aR,8aR)-4a-(3-methoxyphenyl)-1,2,3,4,5,7,8,8a-octahydroisoquinolin-6-one;ethene
CID 70577141
(8R)-8-(3-methoxyphenyl)-6-azaspiro[3.4]octan-5-one
CID 125450834
3a-(3-methoxyphenyl)-1,1-dimethyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-ium
CID 12838432
(4aS,8aS)-4a-(3-methoxyphenyl)-2-pentyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 22824824
(5aR,8aS)-5a-(3-methoxyphenyl)-2-methyl-4,5,6,7,8,8a-hexahydro-3H-cyclopenta[c]azepin-1-one
CID 86736363
7-(3-methoxyphenyl)azepan-2-one
CID 12665502
2-(3-methoxyphenyl)-2-methylcyclohexan-1-one
CID 20571960
[3-(2,3,4,5,6,7,8,8a-octahydro-1H-cyclopenta[c]azepin-5a-yl)phenyl] acetate
CID 21330525
(3S)-3-(3-methoxyphenyl)-3-methylpyrrolidin-2-one
CID 11264195
trans-(1R,2R)-2-(3-methoxyphenyl)-2-methylcyclohexan-1-amine
CID 121227280

Frequently Asked Questions

What is the IUPAC name of 5a-(3-methoxyphenyl)-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[c]azepin-3-one?
The IUPAC name of 5a-(3-methoxyphenyl)-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[c]azepin-3-one (CID 21330649) is 5a-(3-methoxyphenyl)-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[c]azepin-3-one.
What is the SMILES notation for 5a-(3-methoxyphenyl)-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[c]azepin-3-one?
The canonical SMILES for 5a-(3-methoxyphenyl)-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[c]azepin-3-one is COc1cccc(C23CCCCC2CNC(=O)CC3)c1.
What is the InChIKey of 5a-(3-methoxyphenyl)-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[c]azepin-3-one?
The InChIKey is LKUMXIGCBXQQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-20-15-7-4-6-13(11-15)17-9-3-2-5-14(17)12-18-16(19)8-10-17/h4,6-7,11,14H,2-3,5,8-10,12H2,1H3,(H,18,19).
What are the key properties of 5a-(3-methoxyphenyl)-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[c]azepin-3-one?
5a-(3-methoxyphenyl)-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[c]azepin-3-one has a molecular weight of 273.38 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5a-(3-methoxyphenyl)-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[c]azepin-3-one is sourced from PubChem (CID 21330649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).