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

• ChemBase ID: 204739
• Molecular Formular: C22H22FNO3
• Molecular Mass: 367.4133832
• Monoisotopic Mass: 367.15837179
• SMILES: c12c(c(c(c(=O)o1)C)C)cc1c(c2C)OCN(C1)CCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCN1COc2c(C1)cc1c(c2C)oc(=O)c(c1C)C
• InChI: InChI=1S/C22H22FNO3/c1-13-14(2)22(25)27-21-15(3)20-17(10-19(13)21)11-24(12-26-20)8-7-16-5-4-6-18(23)9-16/h4-6,9-10H,7-8,11-12H2,1-3H3
• InChIKey: LIQVWUSOCSHPER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260649
• PubChem CID: 1770201

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.6852565
• LogD (pH = 7.4): 4.8669767
• Log P: 4.869864
• Molar Refractivity: 102.6593 cm^3
• Polarizability: 39.152103 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