4-oxido-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-ium-3-one

C13H15NO2 — CID 141000697

IUPAC4-oxido-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-ium-3-one
SMILESO=C1CCC2c3ccccc3CCC2[NH+]1[O-]
InChIInChI=1S/C13H15NO2/c15-13-8-6-11-10-4-2-1-3-9(10)5-7-12(11)14(13)16/h1-4,11-12,14H,5-8H2
InChIKeyLBHKZIPPIMNLQP-UHFFFAOYSA-N
MW217.27 g/mol
LogP0.79
Rot. Bonds

About 4-oxido-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-ium-3-one

4-oxido-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-ium-3-one (PubChem CID 141000697) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 4-oxido-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-ium-3-one.

Molecular Properties

Compound Name4-oxido-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-ium-3-one
PubChem CID141000697
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name4-oxido-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-ium-3-one
SMILESO=C1CCC2c3ccccc3CCC2[NH+]1[O-]
InChIInChI=1S/C13H15NO2/c15-13-8-6-11-10-4-2-1-3-9(10)5-7-12(11)14(13)16/h1-4,11-12,14H,5-8H2
InChIKeyLBHKZIPPIMNLQP-UHFFFAOYSA-N
XLogP0.79
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-oxido-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-ium-3-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

(1S)-1-cyclopentyl-2,3-dihydro-1H-indene
CID 134946753
1,2,2a,3,4,8b-hexahydrocyclobuta[a]naphthalene
CID 156649341
(4aR,10bR)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one
CID 10750589
2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one
CID 19707357
(4aS,10aS)-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-one
CID 141032918
4-[(1S)-2,3-dihydro-1H-inden-1-yl]piperidine
CID 92981221
1,3,3a,4,5,9b-hexahydrocyclopenta[a]naphthalen-2-one
CID 19347400
CID 11170996
CID 11170996
(2R)-2-[(1S)-2,3-dihydro-1H-inden-1-yl]oxolane
CID 11550131
3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione
CID 54561641
sodium 2,3-dihydro-1H-indene-1-sulfinate
CID 139624777
3a,4,5,9b-tetrahydro-1H-cyclopenta[a]naphthalene
CID 91378246

Frequently Asked Questions

What is the IUPAC name of 4-oxido-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-ium-3-one?
The IUPAC name of 4-oxido-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-ium-3-one (CID 141000697) is 4-oxido-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-ium-3-one.
What is the SMILES notation for 4-oxido-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-ium-3-one?
The canonical SMILES for 4-oxido-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-ium-3-one is O=C1CCC2c3ccccc3CCC2[NH+]1[O-].
What is the InChIKey of 4-oxido-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-ium-3-one?
The InChIKey is LBHKZIPPIMNLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c15-13-8-6-11-10-4-2-1-3-9(10)5-7-12(11)14(13)16/h1-4,11-12,14H,5-8H2.
What are the key properties of 4-oxido-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-ium-3-one?
4-oxido-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-ium-3-one has a molecular weight of 217.27 g/mol, XLogP of 0.79, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxido-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-ium-3-one is sourced from PubChem (CID 141000697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).