2,3,4,4a,5,6,6a,10-octahydro-1H-benzo[f]quinolin-7-one

C13H17NO — CID 57245659

IUPAC2,3,4,4a,5,6,6a,10-octahydro-1H-benzo[f]quinolin-7-one
SMILESO=C1C=CCC2=C3CCCNC3CCC12
InChIInChI=1S/C13H17NO/c15-13-5-1-3-9-10-4-2-8-14-12(10)7-6-11(9)13/h1,5,11-12,14H,2-4,6-8H2
InChIKeyIFQMYGKFZXMJBO-UHFFFAOYSA-N
MW203.28 g/mol
LogP1.97
Rot. Bonds

About 2,3,4,4a,5,6,6a,10-octahydro-1H-benzo[f]quinolin-7-one

2,3,4,4a,5,6,6a,10-octahydro-1H-benzo[f]quinolin-7-one (PubChem CID 57245659) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 2,3,4,4a,5,6,6a,10-octahydro-1H-benzo[f]quinolin-7-one.

Molecular Properties

Compound Name2,3,4,4a,5,6,6a,10-octahydro-1H-benzo[f]quinolin-7-one
PubChem CID57245659
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name2,3,4,4a,5,6,6a,10-octahydro-1H-benzo[f]quinolin-7-one
SMILESO=C1C=CCC2=C3CCCNC3CCC12
InChIInChI=1S/C13H17NO/c15-13-5-1-3-9-10-4-2-8-14-12(10)7-6-11(9)13/h1,5,11-12,14H,2-4,6-8H2
InChIKeyIFQMYGKFZXMJBO-UHFFFAOYSA-N
XLogP1.97
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2,3,4,4a,5,6,6a,10-octahydro-1H-benzo[f]quinolin-7-one with MolForge

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Related Compounds

1,8-Dioxodecahydroacridine
CID 54470530
Octahydro-9-acridanone
CID 129786662
(4-Fluorocyclohexen-1-yl)-piperidin-4-ylmethanone
CID 68199885
(4aR,10aR)-1-propyl-2,3,4,4a,5,9,10,10a-octahydrobenzo[g]quinolin-6-one
CID 177691951
Hexahydroacridine-1,9-dione
CID 129673248
Decahydroacridinedione
CID 129740110
1,8-Dioxooctahydroacridinium chloride
CID 129782139
Octahydro-phenanthridone
CID 129788294
2,2-Dimethyl-8-azachromanone
CID 145994940
1-methyl-2,3,4,7,8,8a-hexahydro-1H-isoquinolin-6-one
CID 21785051
1-(6-Azabicyclo[3.2.2]non-3-en-4-yl)propan-1-one
CID 12036866
2,3,4,4a,5,6a-hexahydro-1H-benzo[h]isoquinolin-6-one;hydrochloride
CID 18361986

Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,5,6,6a,10-octahydro-1H-benzo[f]quinolin-7-one?
The IUPAC name of 2,3,4,4a,5,6,6a,10-octahydro-1H-benzo[f]quinolin-7-one (CID 57245659) is 2,3,4,4a,5,6,6a,10-octahydro-1H-benzo[f]quinolin-7-one.
What is the SMILES notation for 2,3,4,4a,5,6,6a,10-octahydro-1H-benzo[f]quinolin-7-one?
The canonical SMILES for 2,3,4,4a,5,6,6a,10-octahydro-1H-benzo[f]quinolin-7-one is O=C1C=CCC2=C3CCCNC3CCC12.
What is the InChIKey of 2,3,4,4a,5,6,6a,10-octahydro-1H-benzo[f]quinolin-7-one?
The InChIKey is IFQMYGKFZXMJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c15-13-5-1-3-9-10-4-2-8-14-12(10)7-6-11(9)13/h1,5,11-12,14H,2-4,6-8H2.
What are the key properties of 2,3,4,4a,5,6,6a,10-octahydro-1H-benzo[f]quinolin-7-one?
2,3,4,4a,5,6,6a,10-octahydro-1H-benzo[f]quinolin-7-one has a molecular weight of 203.28 g/mol, XLogP of 1.97, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,5,6,6a,10-octahydro-1H-benzo[f]quinolin-7-one is sourced from PubChem (CID 57245659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).