2-(4-fluoro-3-oxopentyl)-1-azabicyclo[2.2.2]octan-3-one

C12H18FNO2 — CID 167638055

IUPAC2-(4-fluoro-3-oxopentyl)-1-azabicyclo[2.2.2]octan-3-one
SMILESCC(F)C(=O)CCC1C(=O)C2CCN1CC2
InChIInChI=1S/C12H18FNO2/c1-8(13)11(15)3-2-10-12(16)9-4-6-14(10)7-5-9/h8-10H,2-7H2,1H3
InChIKeyOTKWRPFEFZNOCT-UHFFFAOYSA-N
MW227.28 g/mol
LogP1.36
Rot. Bonds4

About 2-(4-fluoro-3-oxopentyl)-1-azabicyclo[2.2.2]octan-3-one

2-(4-fluoro-3-oxopentyl)-1-azabicyclo[2.2.2]octan-3-one (PubChem CID 167638055) has the molecular formula C12H18FNO2 and a molecular weight of 227.28 g/mol. Its IUPAC name is 2-(4-fluoro-3-oxopentyl)-1-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name2-(4-fluoro-3-oxopentyl)-1-azabicyclo[2.2.2]octan-3-one
PubChem CID167638055
Molecular FormulaC12H18FNO2
Molecular Weight227.28 g/mol
Exact Mass227.13
IUPAC Name2-(4-fluoro-3-oxopentyl)-1-azabicyclo[2.2.2]octan-3-one
SMILESCC(F)C(=O)CCC1C(=O)C2CCN1CC2
InChIInChI=1S/C12H18FNO2/c1-8(13)11(15)3-2-10-12(16)9-4-6-14(10)7-5-9/h8-10H,2-7H2,1H3
InChIKeyOTKWRPFEFZNOCT-UHFFFAOYSA-N
XLogP1.36
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(4-fluoro-3-oxopentyl)-1-azabicyclo[2.2.2]octan-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

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-3-oxopentyl)-1-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of 2-(4-fluoro-3-oxopentyl)-1-azabicyclo[2.2.2]octan-3-one (CID 167638055) is 2-(4-fluoro-3-oxopentyl)-1-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for 2-(4-fluoro-3-oxopentyl)-1-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for 2-(4-fluoro-3-oxopentyl)-1-azabicyclo[2.2.2]octan-3-one is CC(F)C(=O)CCC1C(=O)C2CCN1CC2.
What is the InChIKey of 2-(4-fluoro-3-oxopentyl)-1-azabicyclo[2.2.2]octan-3-one?
The InChIKey is OTKWRPFEFZNOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO2/c1-8(13)11(15)3-2-10-12(16)9-4-6-14(10)7-5-9/h8-10H,2-7H2,1H3.
What are the key properties of 2-(4-fluoro-3-oxopentyl)-1-azabicyclo[2.2.2]octan-3-one?
2-(4-fluoro-3-oxopentyl)-1-azabicyclo[2.2.2]octan-3-one has a molecular weight of 227.28 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-3-oxopentyl)-1-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 167638055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).