9-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase ID: 204534
• Molecular Formular: C19H15ClFNO3
• Molecular Mass: 359.7787032
• Monoisotopic Mass: 359.07244925
• SMILES: c12c3c(OCN(C3)Cc3c(Cl)cccc3F)ccc1c(cc(=O)o2)C
• Canonical SMILES: O=c1cc(C)c2c(o1)c1CN(COc1cc2)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C19H15ClFNO3/c1-11-7-18(23)25-19-12(11)5-6-17-14(19)9-22(10-24-17)8-13-15(20)3-2-4-16(13)21/h2-7H,8-10H2,1H3
• InChIKey: VVEKEKYXOHTUCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC Traditional name: 9-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

Database IDs

• PubChem SID: 164260444
• PubChem CID: 1768990

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.27363
• LogD (pH = 7.4): 4.2762423
• Log P: 4.2762756
• Molar Refractivity: 93.3108 cm^3
• Polarizability: 35.6923 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds