2-(azepan-1-yl)-1-(3-fluoro-5-methylphenyl)-2-methylpropan-1-one

C17H24FNO — CID 79704809

IUPAC2-(azepan-1-yl)-1-(3-fluoro-5-methylphenyl)-2-methylpropan-1-one
SMILESCc1cc(F)cc(C(=O)C(C)(C)N2CCCCCC2)c1
InChIInChI=1S/C17H24FNO/c1-13-10-14(12-15(18)11-13)16(20)17(2,3)19-8-6-4-5-7-9-19/h10-12H,4-9H2,1-3H3
InChIKeyJSZGQMGMEMQMNE-UHFFFAOYSA-N
MW277.38 g/mol
LogP3.97
Rot. Bonds3

About 2-(azepan-1-yl)-1-(3-fluoro-5-methylphenyl)-2-methylpropan-1-one

2-(azepan-1-yl)-1-(3-fluoro-5-methylphenyl)-2-methylpropan-1-one (PubChem CID 79704809) has the molecular formula C17H24FNO and a molecular weight of 277.38 g/mol. Its IUPAC name is 2-(azepan-1-yl)-1-(3-fluoro-5-methylphenyl)-2-methylpropan-1-one.

Molecular Properties

Compound Name2-(azepan-1-yl)-1-(3-fluoro-5-methylphenyl)-2-methylpropan-1-one
PubChem CID79704809
Molecular FormulaC17H24FNO
Molecular Weight277.38 g/mol
Exact Mass277.18
IUPAC Name2-(azepan-1-yl)-1-(3-fluoro-5-methylphenyl)-2-methylpropan-1-one
SMILESCc1cc(F)cc(C(=O)C(C)(C)N2CCCCCC2)c1
InChIInChI=1S/C17H24FNO/c1-13-10-14(12-15(18)11-13)16(20)17(2,3)19-8-6-4-5-7-9-19/h10-12H,4-9H2,1-3H3
InChIKeyJSZGQMGMEMQMNE-UHFFFAOYSA-N
XLogP3.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.38
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(azepan-1-yl)-1-(3-fluoro-5-methylphenyl)-2-methylpropan-1-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-(azepan-1-yl)-1-(3-fluoro-5-methylphenyl)-2-methylpropan-1-one?
The IUPAC name of 2-(azepan-1-yl)-1-(3-fluoro-5-methylphenyl)-2-methylpropan-1-one (CID 79704809) is 2-(azepan-1-yl)-1-(3-fluoro-5-methylphenyl)-2-methylpropan-1-one.
What is the SMILES notation for 2-(azepan-1-yl)-1-(3-fluoro-5-methylphenyl)-2-methylpropan-1-one?
The canonical SMILES for 2-(azepan-1-yl)-1-(3-fluoro-5-methylphenyl)-2-methylpropan-1-one is Cc1cc(F)cc(C(=O)C(C)(C)N2CCCCCC2)c1.
What is the InChIKey of 2-(azepan-1-yl)-1-(3-fluoro-5-methylphenyl)-2-methylpropan-1-one?
The InChIKey is JSZGQMGMEMQMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNO/c1-13-10-14(12-15(18)11-13)16(20)17(2,3)19-8-6-4-5-7-9-19/h10-12H,4-9H2,1-3H3.
What are the key properties of 2-(azepan-1-yl)-1-(3-fluoro-5-methylphenyl)-2-methylpropan-1-one?
2-(azepan-1-yl)-1-(3-fluoro-5-methylphenyl)-2-methylpropan-1-one has a molecular weight of 277.38 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-1-(3-fluoro-5-methylphenyl)-2-methylpropan-1-one is sourced from PubChem (CID 79704809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).