3,4,4a,5,6,6a,7,8-octahydro-2H-benzo[f]quinolin-1-one

C13H17NO — CID 70192424

IUPAC3,4,4a,5,6,6a,7,8-octahydro-2H-benzo[f]quinolin-1-one
SMILESO=C1CCNC2CCC3CCC=CC3=C12
InChIInChI=1S/C13H17NO/c15-12-7-8-14-11-6-5-9-3-1-2-4-10(9)13(11)12/h2,4,9,11,14H,1,3,5-8H2
InChIKeyHAYMDRGAYRXDLD-UHFFFAOYSA-N
MW203.28 g/mol
LogP1.97
Rot. Bonds

About 3,4,4a,5,6,6a,7,8-octahydro-2H-benzo[f]quinolin-1-one

3,4,4a,5,6,6a,7,8-octahydro-2H-benzo[f]quinolin-1-one (PubChem CID 70192424) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 3,4,4a,5,6,6a,7,8-octahydro-2H-benzo[f]quinolin-1-one.

Molecular Properties

Compound Name3,4,4a,5,6,6a,7,8-octahydro-2H-benzo[f]quinolin-1-one
PubChem CID70192424
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name3,4,4a,5,6,6a,7,8-octahydro-2H-benzo[f]quinolin-1-one
SMILESO=C1CCNC2CCC3CCC=CC3=C12
InChIInChI=1S/C13H17NO/c15-12-7-8-14-11-6-5-9-3-1-2-4-10(9)13(11)12/h2,4,9,11,14H,1,3,5-8H2
InChIKeyHAYMDRGAYRXDLD-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

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Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,6a,7,8-octahydro-2H-benzo[f]quinolin-1-one?
The IUPAC name of 3,4,4a,5,6,6a,7,8-octahydro-2H-benzo[f]quinolin-1-one (CID 70192424) is 3,4,4a,5,6,6a,7,8-octahydro-2H-benzo[f]quinolin-1-one.
What is the SMILES notation for 3,4,4a,5,6,6a,7,8-octahydro-2H-benzo[f]quinolin-1-one?
The canonical SMILES for 3,4,4a,5,6,6a,7,8-octahydro-2H-benzo[f]quinolin-1-one is O=C1CCNC2CCC3CCC=CC3=C12.
What is the InChIKey of 3,4,4a,5,6,6a,7,8-octahydro-2H-benzo[f]quinolin-1-one?
The InChIKey is HAYMDRGAYRXDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c15-12-7-8-14-11-6-5-9-3-1-2-4-10(9)13(11)12/h2,4,9,11,14H,1,3,5-8H2.
What are the key properties of 3,4,4a,5,6,6a,7,8-octahydro-2H-benzo[f]quinolin-1-one?
3,4,4a,5,6,6a,7,8-octahydro-2H-benzo[f]quinolin-1-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 3,4,4a,5,6,6a,7,8-octahydro-2H-benzo[f]quinolin-1-one is sourced from PubChem (CID 70192424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).