4-[(4-fluorophenyl)methyl]-1,4-diazepan-5-one

• ChemBase ID: 50437
• Molecular Formular: C12H15FN2O
• Molecular Mass: 222.2587032
• Monoisotopic Mass: 222.11684133
• SMILES: N1(C(=O)CCNCC1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCNCCC1=O
• InChI: InChI=1S/C12H15FN2O/c13-11-3-1-10(2-4-11)9-15-8-7-14-6-5-12(15)16/h1-4,14H,5-9H2
• InChIKey: LRBAOLHKQDTRKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-fluorophenyl)methyl]-1,4-diazepan-5-one
• IUPAC Traditional name: 4-[(4-fluorophenyl)methyl]-1,4-diazepan-5-one
• Synonyms: 4-(4-Fluorobenzyl)-1,4-diazepan-5-one

Database IDs

• MDL Number: MFCD13563001
• PubChem SID: 162055200
• PubChem CID: 53409908

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6972091
• LogD (pH = 7.4): 0.03491585
• Log P: 0.8581772
• Molar Refractivity: 59.953 cm^3
• Polarizability: 23.046652 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false