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

• ChemBase ID: 206921
• Molecular Formular: C21H20FNO3
• Molecular Mass: 353.3868032
• Monoisotopic Mass: 353.14272173
• SMILES: c12c(c(cc(=O)o2)CC)cc2c(c1C)OCN(C2)Cc1ccc(F)cc1
• Canonical SMILES: CCc1cc(=O)oc2c1cc1CN(COc1c2C)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H20FNO3/c1-3-15-9-19(24)26-21-13(2)20-16(8-18(15)21)11-23(12-25-20)10-14-4-6-17(22)7-5-14/h4-9H,3,10-12H2,1-2H3
• InChIKey: BLCAIKWEJDMFEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262831
• PubChem CID: 1777579

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.6029305
• LogD (pH = 7.4): 4.6298666
• Log P: 4.630221
• Molar Refractivity: 98.1482 cm^3
• Polarizability: 37.386307 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds