(5S)-5-(2-fluoro-5-methylanilino)azepan-2-one

C13H17FN2O — CID 164641090

IUPAC(5S)-5-(2-fluoro-5-methylanilino)azepan-2-one
SMILESCc1ccc(F)c(N[C@@H]2CCNC(=O)CC2)c1
InChIInChI=1S/C13H17FN2O/c1-9-2-4-11(14)12(8-9)16-10-3-5-13(17)15-7-6-10/h2,4,8,10,16H,3,5-7H2,1H3,(H,15,17)/t10-/m0/s1
InChIKeyYHRSTUFSKQKDQV-JTQLQIEISA-N
MW236.29 g/mol
LogP2.21
Rot. Bonds2

About (5S)-5-(2-fluoro-5-methylanilino)azepan-2-one

(5S)-5-(2-fluoro-5-methylanilino)azepan-2-one (PubChem CID 164641090) has the molecular formula C13H17FN2O and a molecular weight of 236.29 g/mol. Its IUPAC name is (5S)-5-(2-fluoro-5-methylanilino)azepan-2-one.

Molecular Properties

Compound Name(5S)-5-(2-fluoro-5-methylanilino)azepan-2-one
PubChem CID164641090
Molecular FormulaC13H17FN2O
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC Name(5S)-5-(2-fluoro-5-methylanilino)azepan-2-one
SMILESCc1ccc(F)c(N[C@@H]2CCNC(=O)CC2)c1
InChIInChI=1S/C13H17FN2O/c1-9-2-4-11(14)12(8-9)16-10-3-5-13(17)15-7-6-10/h2,4,8,10,16H,3,5-7H2,1H3,(H,15,17)/t10-/m0/s1
InChIKeyYHRSTUFSKQKDQV-JTQLQIEISA-N
XLogP2.21
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (5S)-5-(2-fluoro-5-methylanilino)azepan-2-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 (5S)-5-(2-fluoro-5-methylanilino)azepan-2-one?
The IUPAC name of (5S)-5-(2-fluoro-5-methylanilino)azepan-2-one (CID 164641090) is (5S)-5-(2-fluoro-5-methylanilino)azepan-2-one.
What is the SMILES notation for (5S)-5-(2-fluoro-5-methylanilino)azepan-2-one?
The canonical SMILES for (5S)-5-(2-fluoro-5-methylanilino)azepan-2-one is Cc1ccc(F)c(N[C@@H]2CCNC(=O)CC2)c1.
What is the InChIKey of (5S)-5-(2-fluoro-5-methylanilino)azepan-2-one?
The InChIKey is YHRSTUFSKQKDQV-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17FN2O/c1-9-2-4-11(14)12(8-9)16-10-3-5-13(17)15-7-6-10/h2,4,8,10,16H,3,5-7H2,1H3,(H,15,17)/t10-/m0/s1.
What are the key properties of (5S)-5-(2-fluoro-5-methylanilino)azepan-2-one?
(5S)-5-(2-fluoro-5-methylanilino)azepan-2-one has a molecular weight of 236.29 g/mol, XLogP of 2.21, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(2-fluoro-5-methylanilino)azepan-2-one is sourced from PubChem (CID 164641090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).