1-benzoyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one

C16H19NO2 — CID 2838945

IUPAC1-benzoyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
SMILESO=C1CCN(C(=O)c2ccccc2)C2CCCCC12
InChIInChI=1S/C16H19NO2/c18-15-10-11-17(14-9-5-4-8-13(14)15)16(19)12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2
InChIKeyHARZRCTWABIBKX-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.66
Rot. Bonds1

About 1-benzoyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one

1-benzoyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one (PubChem CID 2838945) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 1-benzoyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one.

Molecular Properties

Compound Name1-benzoyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
PubChem CID2838945
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name1-benzoyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
SMILESO=C1CCN(C(=O)c2ccccc2)C2CCCCC12
InChIInChI=1S/C16H19NO2/c18-15-10-11-17(14-9-5-4-8-13(14)15)16(19)12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2
InChIKeyHARZRCTWABIBKX-UHFFFAOYSA-N
XLogP2.66
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-benzoyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one?
The IUPAC name of 1-benzoyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one (CID 2838945) is 1-benzoyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one.
What is the SMILES notation for 1-benzoyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one?
The canonical SMILES for 1-benzoyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one is O=C1CCN(C(=O)c2ccccc2)C2CCCCC12.
What is the InChIKey of 1-benzoyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one?
The InChIKey is HARZRCTWABIBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c18-15-10-11-17(14-9-5-4-8-13(14)15)16(19)12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2.
What are the key properties of 1-benzoyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one?
1-benzoyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one has a molecular weight of 257.33 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one is sourced from PubChem (CID 2838945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).