3-benzyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one

C16H21NO — CID 85436082

IUPAC3-benzyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
SMILESO=C1NC2CCCCC2CC1Cc1ccccc1
InChIInChI=1S/C16H21NO/c18-16-14(10-12-6-2-1-3-7-12)11-13-8-4-5-9-15(13)17-16/h1-3,6-7,13-15H,4-5,8-11H2,(H,17,18)
InChIKeyQAZAHCUCNJAYTC-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.92
Rot. Bonds2

About 3-benzyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one

3-benzyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one (PubChem CID 85436082) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-benzyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one.

Molecular Properties

Compound Name3-benzyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
PubChem CID85436082
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name3-benzyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
SMILESO=C1NC2CCCCC2CC1Cc1ccccc1
InChIInChI=1S/C16H21NO/c18-16-14(10-12-6-2-1-3-7-12)11-13-8-4-5-9-15(13)17-16/h1-3,6-7,13-15H,4-5,8-11H2,(H,17,18)
InChIKeyQAZAHCUCNJAYTC-UHFFFAOYSA-N
XLogP2.92
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 3-benzyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one with MolForge

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Related Compounds

3-[[4-[(3R)-pyrrolidin-3-yl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
CID 172637256
4-benzyl-5-oxopyrrolidine-2-carboxylic acid
CID 14504092
2-benzyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole;hydrochloride
CID 154790096
3-[[5-[(2-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
CID 172637194
(3S)-3-benzyl-1,3,4,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]diazepine-2,5-dione
CID 101377555
methyl (2S)-4-benzyl-5-oxopyrrolidine-2-carboxylate
CID 67460134
tert-butyl (2S,4R)-4-benzyl-5-oxopyrrolidine-2-carboxylate
CID 14504091
(3S,5R)-3-benzyl-5-cyclohexylpiperazin-2-one
CID 132820338
(3S,5S)-3-benzyl-5-cyclohexylpiperazin-2-one
CID 132820346
(3S,6S)-3-benzyl-6-(hydroxymethyl)piperidin-2-one
CID 11830950
4-cyclohexyl-2-[(4-phenoxyphenyl)methyl]cyclopentan-1-one
CID 123501452
(3S)-3-benzyl-1-cyclohexylpyrrolidin-2-one
CID 129365070

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The IUPAC name of 3-benzyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one (CID 85436082) is 3-benzyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one.
What is the SMILES notation for 3-benzyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The canonical SMILES for 3-benzyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one is O=C1NC2CCCCC2CC1Cc1ccccc1.
What is the InChIKey of 3-benzyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The InChIKey is QAZAHCUCNJAYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c18-16-14(10-12-6-2-1-3-7-12)11-13-8-4-5-9-15(13)17-16/h1-3,6-7,13-15H,4-5,8-11H2,(H,17,18).
What are the key properties of 3-benzyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
3-benzyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one has a molecular weight of 243.35 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one is sourced from PubChem (CID 85436082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).