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

• ChemBase ID: 206848
• Molecular Formular: C27H24FNO4
• Molecular Mass: 445.4821632
• Monoisotopic Mass: 445.16893647
• SMILES: c12c(c(c3c(c2)CN(CO3)CCc2cc(F)ccc2)C)oc(=O)cc1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1cc1CN(COc1c2C)CCc1cccc(c1)F
• InChI: InChI=1S/C27H24FNO4/c1-17-26-20(15-29(16-32-26)11-10-18-4-3-5-21(28)12-18)13-24-23(14-25(30)33-27(17)24)19-6-8-22(31-2)9-7-19/h3-9,12-14H,10-11,15-16H2,1-2H3
• InChIKey: CERGKJHDOFXFLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262758
• PubChem CID: 1777382

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.266545
• LogD (pH = 7.4): 5.4475727
• Log P: 5.450446
• Molar Refractivity: 134.0361 cm^3
• Polarizability: 47.569275 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds