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

• ChemBase ID: 205714
• Molecular Formular: C27H24FNO3
• Molecular Mass: 429.4827632
• Monoisotopic Mass: 429.17402185
• SMILES: c12c3c(OCN(C3)CCc3cc(F)ccc3)ccc2c(c(c(=O)o1)Cc1ccccc1)C
• Canonical SMILES: Fc1cccc(c1)CCN1COc2c(C1)c1oc(=O)c(c(c1cc2)C)Cc1ccccc1
• InChI: InChI=1S/C27H24FNO3/c1-18-22-10-11-25-24(16-29(17-31-25)13-12-20-8-5-9-21(28)14-20)26(22)32-27(30)23(18)15-19-6-3-2-4-7-19/h2-11,14H,12-13,15-17H2,1H3
• InChIKey: LMJBDRBGNISLHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261624
• PubChem CID: 1774630

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.8109107
• LogD (pH = 7.4): 5.9330134
• Log P: 5.934815
• Molar Refractivity: 122.3141 cm^3
• Polarizability: 46.974464 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds