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

• ChemBase ID: 207400
• Molecular Formular: C23H24FNO3
• Molecular Mass: 381.4399632
• Monoisotopic Mass: 381.17402185
• SMILES: c12c(c(cc(=O)o2)CCC)cc2c(c1C)OCN(C2)CCc1cc(F)ccc1
• Canonical SMILES: CCCc1cc(=O)oc2c1cc1CN(COc1c2C)CCc1cccc(c1)F
• InChI: InChI=1S/C23H24FNO3/c1-3-5-17-12-21(26)28-23-15(2)22-18(11-20(17)23)13-25(14-27-22)9-8-16-6-4-7-19(24)10-16/h4,6-7,10-12H,3,5,8-9,13-14H2,1-2H3
• InChIKey: VBUUMXRODHHJRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263310
• PubChem CID: 1779659

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.1783433
• LogD (pH = 7.4): 5.360554
• Log P: 5.3634505
• Molar Refractivity: 107.5042 cm^3
• Polarizability: 40.991745 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