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

• ChemBase ID: 204930
• Molecular Formular: C21H19ClFNO3
• Molecular Mass: 387.8318632
• Monoisotopic Mass: 387.10374937
• SMILES: c12c(c(c(c(=O)o1)C)C)cc1c(c2C)OCN(Cc2c(Cl)cccc2F)C1
• Canonical SMILES: Fc1cccc(c1CN1COc2c(C1)cc1c(c2C)oc(=O)c(c1C)C)Cl
• InChI: InChI=1S/C21H19ClFNO3/c1-11-12(2)21(25)27-20-13(3)19-14(7-15(11)20)8-24(10-26-19)9-16-17(22)5-4-6-18(16)23/h4-7H,8-10H2,1-3H3
• InChIKey: CXUCZPVIVBTHCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260840
• PubChem CID: 1771396

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.1812515
• LogD (pH = 7.4): 5.185197
• Log P: 5.1852474
• Molar Refractivity: 102.7091 cm^3
• Polarizability: 39.28654 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds