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

• ChemBase ID: 206879
• Molecular Formular: C22H22FNO3
• Molecular Mass: 367.4133832
• Monoisotopic Mass: 367.15837179
• SMILES: c12c(c(cc(=O)o2)CCC)cc2c(c1C)OCN(C2)Cc1ccc(F)cc1
• Canonical SMILES: CCCc1cc(=O)oc2c1cc1CN(COc1c2C)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H22FNO3/c1-3-4-16-10-20(25)27-22-14(2)21-17(9-19(16)22)12-24(13-26-21)11-15-5-7-18(23)8-6-15/h5-10H,3-4,11-13H2,1-2H3
• InChIKey: HBNACQMYNCCADK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262789
• PubChem CID: 1777463

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.047509
• LogD (pH = 7.4): 5.074435
• Log P: 5.0747895
• Molar Refractivity: 102.7492 cm^3
• Polarizability: 39.2254 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