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

• ChemBase ID: 204833
• Molecular Formular: C20H17ClFNO3
• Molecular Mass: 373.8052832
• Monoisotopic Mass: 373.08809931
• SMILES: c12c3c(OCN(C3)Cc3c(Cl)cccc3F)ccc2c(c(c(=O)o1)C)C
• Canonical SMILES: Fc1cccc(c1CN1COc2c(C1)c1oc(=O)c(c(c1cc2)C)C)Cl
• InChI: InChI=1S/C20H17ClFNO3/c1-11-12(2)20(24)26-19-13(11)6-7-18-15(19)9-23(10-25-18)8-14-16(21)4-3-5-17(14)22/h3-7H,8-10H2,1-2H3
• InChIKey: BOFFNXVPBUFEBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260743
• PubChem CID: 1770545

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.6692004
• LogD (pH = 7.4): 4.671793
• Log P: 4.671826
• Molar Refractivity: 97.6679 cm^3
• Polarizability: 37.52526 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