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

• ChemBase ID: 206833
• Molecular Formular: C21H20FNO3
• Molecular Mass: 353.3868032
• Monoisotopic Mass: 353.14272173
• SMILES: c12c3c(OCN(C3)CCc3cc(F)ccc3)ccc1c(cc(=O)o2)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc1c2CN(CO1)CCc1cccc(c1)F
• InChI: InChI=1S/C21H20FNO3/c1-2-15-11-20(24)26-21-17(15)6-7-19-18(21)12-23(13-25-19)9-8-14-4-3-5-16(22)10-14/h3-7,10-11H,2,8-9,12-13H2,1H3
• InChIKey: MUNORMHBKDJKKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262743
• PubChem CID: 1777339

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.280871
• LogD (pH = 7.4): 4.4036474
• Log P: 4.405461
• Molar Refractivity: 97.862 cm^3
• Polarizability: 37.387512 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds