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

• ChemBase ID: 205213
• Molecular Formular: C28H26FNO3
• Molecular Mass: 443.5093432
• Monoisotopic Mass: 443.18967192
• SMILES: c12c(c(c(c(=O)o1)Cc1ccccc1)C)cc1c(c2C)OCN(C1)CCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCN1COc2c(C1)cc1c(c2C)oc(=O)c(c1C)Cc1ccccc1
• InChI: InChI=1S/C28H26FNO3/c1-18-24-15-22-16-30(12-11-21-9-6-10-23(29)13-21)17-32-26(22)19(2)27(24)33-28(31)25(18)14-20-7-4-3-5-8-20/h3-10,13,15H,11-12,14,16-17H2,1-2H3
• InChIKey: CQHJSPAQTFSUJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261123
• PubChem CID: 1772295

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.2640724
• LogD (pH = 7.4): 6.445358
• Log P: 6.4482365
• Molar Refractivity: 127.3553 cm^3
• Polarizability: 48.741253 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