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

• ChemBase ID: 206914
• Molecular Formular: C19H15BrFNO3
• Molecular Mass: 404.2297032
• Monoisotopic Mass: 403.02193357
• SMILES: c12c3CN(c4c(cc(cc4)Br)F)COc3ccc2c(c(c(=O)o1)C)C
• Canonical SMILES: Brc1ccc(c(c1)F)N1COc2c(C1)c1oc(=O)c(c(c1cc2)C)C
• InChI: InChI=1S/C19H15BrFNO3/c1-10-11(2)19(23)25-18-13(10)4-6-17-14(18)8-22(9-24-17)16-5-3-12(20)7-15(16)21/h3-7H,8-9H2,1-2H3
• InChIKey: VJCWGWAFZGZODL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262824
• PubChem CID: 1777555

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.003181
• LogD (pH = 7.4): 5.003181
• Log P: 5.003181
• Molar Refractivity: 96.3718 cm^3
• Polarizability: 36.255146 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds