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

• ChemBase ID: 206387
• Molecular Formular: C21H20FNO3
• Molecular Mass: 353.3868032
• Monoisotopic Mass: 353.14272173
• SMILES: c12c3c(OCN(C3)CCc3cc(F)ccc3)ccc2c(c(c(=O)o1)C)C
• Canonical SMILES: Fc1cccc(c1)CCN1COc2c(C1)c1oc(=O)c(c(c1cc2)C)C
• InChI: InChI=1S/C21H20FNO3/c1-13-14(2)21(24)26-20-17(13)6-7-19-18(20)11-23(12-25-19)9-8-15-4-3-5-16(22)10-15/h3-7,10H,8-9,11-12H2,1-2H3
• InChIKey: ZHNONVTYEMURJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262297
• PubChem CID: 1807602

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.232232
• LogD (pH = 7.4): 4.3546357
• Log P: 4.3564425
• Molar Refractivity: 97.6181 cm^3
• Polarizability: 37.387398 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