Ethyl 1-cyclopropyl-6,7-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate

• Catalog: OFC98349258
• CAS: 98349-25-8
• Category: Fluorinated Esters
• Purity: 97%
• MDL Number: MFCD01646378

• IUPAC Name: ethyl 1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
• InChI: InChI=1S/C15H13F2NO3/c1-2-21-15(20)10-7-18(8-3-4-8)13-6-12(17)11(16)5-9(13)14(10)19/h5-8H,2-4H2,1H3
• InChI Key: QYGNYHKBMNUIJN-UHFFFAOYSA-N
• Isomeric SMILES: CCOC(=O)C1=CN(C2=CC(=C(C=C2C1=O)F)F)C3CC3
• EC Number: 422-380-0

• Molecular Formula: C15H13F2NO3
• Molecular Weight: 293.27
• Molar Refractivity: 72.97

• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 293.08634960 g/mol
• Monoisotopic Mass: 293.08634960 g/mol
• Topological Polar Surface Area: 46.6Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 489
• Bioavailability Score: 0.55
• Egan: 0.0
• Ghose: None
• Lipinski: 0.0
• Muegge: 0.0
• Veber: 0.0
• Consensus LogP: 2.93
• MLogP: 2.56
• SILICOS-IT: 3.58
• WLogP: 3.57
• XLogP3: 1.97
• iLogP: 2.95
• BBB Permeant: Yes
• CYP1A2 Inhibitor: Yes
• CYP2C19 Inhibitor: Yes
• CYP2C9 Inhibitor: No
• CYP2D6 Inhibitor: No
• CYP3A4 Inhibitor: No
• GI Absorption: High
• LogKp: -6.69 cm/s
• P-gp Substrate: No
• Fraction Csp3: 0.33