2-(2,6-dichloropyridin-4-yl)-5-fluoro-4H-3,1-benzoxazin-4-one

• ChemBase ID: 95301
• Molecular Formular: C13H5Cl2FN2O2
• Molecular Mass: 311.0954032
• Monoisotopic Mass: 309.97121099
• SMILES: n1c(c2cc(nc(c2)Cl)Cl)oc(=O)c2c1cccc2F
• Canonical SMILES: Clc1nc(Cl)cc(c1)c1nc2cccc(c2c(=O)o1)F
• InChI: InChI=1S/C13H5Cl2FN2O2/c14-9-4-6(5-10(15)18-9)12-17-8-3-1-2-7(16)11(8)13(19)20-12/h1-5H
• InChIKey: XPMCSVXMHPHIOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-dichloropyridin-4-yl)-5-fluoro-4H-3,1-benzoxazin-4-one
• IUPAC Traditional name: 2-(2,6-dichloropyridin-4-yl)-5-fluoro-3,1-benzoxazin-4-one
• Synonyms: 2-(2,6-dichloro-4-pyridyl)-5-fluoro-4H-3,1-benzoxazin-4-one

Database IDs

• MDL Number: MFCD00113639
• PubChem SID: 162081951
• PubChem CID: 2779535

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9302487
• LogD (pH = 7.4): 3.9302487
• Log P: 3.9302487
• Molar Refractivity: 75.9023 cm^3
• Polarizability: 27.1341 Å^3
• Polar Surface Area: 51.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true