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

• ChemBase ID: 205593
• Molecular Formular: C20H18FNO3
• Molecular Mass: 339.3602232
• Monoisotopic Mass: 339.12707166
• SMILES: c12c3c(OCN(C3)CCc3cc(F)ccc3)ccc1c(cc(=O)o2)C
• Canonical SMILES: Fc1cccc(c1)CCN1COc2c(C1)c1oc(=O)cc(c1cc2)C
• InChI: InChI=1S/C20H18FNO3/c1-13-9-19(23)25-20-16(13)5-6-18-17(20)11-22(12-24-18)8-7-14-3-2-4-15(21)10-14/h2-6,9-10H,7-8,11-12H2,1H3
• InChIKey: LUBXOFWWOOGGNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261503
• PubChem CID: 1773741

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8358226
• LogD (pH = 7.4): 3.959071
• Log P: 3.960892
• Molar Refractivity: 93.261 cm^3
• Polarizability: 35.549267 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