3-benzyl-9-[(2-fluorophenyl)methyl]-4-methyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase ID: 207765
• Molecular Formular: C26H22FNO3
• Molecular Mass: 415.4561832
• Monoisotopic Mass: 415.15837179
• SMILES: c12c3c(OCN(C3)Cc3c(F)cccc3)ccc2c(c(c(=O)o1)Cc1ccccc1)C
• Canonical SMILES: Fc1ccccc1CN1COc2c(C1)c1oc(=O)c(c(c1cc2)C)Cc1ccccc1
• InChI: InChI=1S/C26H22FNO3/c1-17-20-11-12-24-22(15-28(16-30-24)14-19-9-5-6-10-23(19)27)25(20)31-26(29)21(17)13-18-7-3-2-4-8-18/h2-12H,13-16H2,1H3
• InChIKey: BAXKPLWAUGXSTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-9-[(2-fluorophenyl)methyl]-4-methyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC Traditional name: 3-benzyl-9-[(2-fluorophenyl)methyl]-4-methyl-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

Database IDs

• PubChem SID: 164263675
• PubChem CID: 1780805

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.6348624
• LogD (pH = 7.4): 5.64601
• Log P: 5.646154
• Molar Refractivity: 117.5591 cm^3
• Polarizability: 45.206413 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds