8-amino-4-[(4-fluorophenyl)methyl]-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 96793
• Molecular Formular: C16H15FN2O2
• Molecular Mass: 286.3009032
• Monoisotopic Mass: 286.11175595
• SMILES: N1(c2cccc(c2OC(C1=O)C)N)Cc1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)CN1C(=O)C(C)Oc2c1cccc2N
• InChI: InChI=1S/C16H15FN2O2/c1-10-16(20)19(9-11-5-7-12(17)8-6-11)14-4-2-3-13(18)15(14)21-10/h2-8,10H,9,18H2,1H3
• InChIKey: ICOHWXRTWCSBOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-amino-4-[(4-fluorophenyl)methyl]-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 8-amino-4-[(4-fluorophenyl)methyl]-2-methyl-2H-1,4-benzoxazin-3-one
• Synonyms: 8-Amino-4-(4-fluorobenzyl)-2-methyl-2H-1,4-benzoxazin-3(4H)-one

Database IDs

• MDL Number: MFCD09998166
• PubChem SID: 162083440
• PubChem CID: 45933617

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2181962
• LogD (pH = 7.4): 2.225598
• Log P: 2.2256935
• Molar Refractivity: 77.9643 cm^3
• Polarizability: 29.243633 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant