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

• ChemBase ID: 96794
• Molecular Formular: C15H13FN2O2
• Molecular Mass: 272.2743232
• Monoisotopic Mass: 272.09610589
• SMILES: N1(c2cccc(c2OCC1=O)N)Cc1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)CN1C(=O)COc2c1cccc2N
• InChI: InChI=1S/C15H13FN2O2/c16-11-6-4-10(5-7-11)8-18-13-3-1-2-12(17)15(13)20-9-14(18)19/h1-7H,8-9,17H2
• InChIKey: QQEIACXKHOXYJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09998167
• PubChem SID: 162083441
• PubChem CID: 26985651

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6496089
• LogD (pH = 7.4): 1.6568362
• Log P: 1.6569291
• Molar Refractivity: 73.4704 cm^3
• Polarizability: 27.40959 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant