benzyl 7-(4-benzylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate

• ChemBase ID: 161469
• Molecular Formular: C31H30FN3O3
• Molecular Mass: 511.5866032
• Monoisotopic Mass: 511.22712006
• SMILES: c1(c(cc2c(c1)n(cc(c2=O)C(=O)OCc1ccccc1)C1CC1)F)N1CCN(CC1)Cc1ccccc1
• Canonical SMILES: Fc1cc2c(cc1N1CCN(CC1)Cc1ccccc1)n(cc(c2=O)C(=O)OCc1ccccc1)C1CC1
• InChI: InChI=1S/C31H30FN3O3/c32-27-17-25-28(18-29(27)34-15-13-33(14-16-34)19-22-7-3-1-4-8-22)35(24-11-12-24)20-26(30(25)36)31(37)38-21-23-9-5-2-6-10-23/h1-10,17-18,20,24H,11-16,19,21H2
• InChIKey: MNWDGGWCXDXJBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 7-(4-benzylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate
• IUPAC Traditional name: benzyl 7-(4-benzylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
• Synonyms: 1-Cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(4-benzyl-1-piperazinyl)-3-quinolinecarboxylic Acid Benzyl Ester; N-Benzyl Ciprofloxacin Benzyl Ester

Database IDs

• PubChem SID: 162255604
• PubChem CID: 71313795

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.553758
• LogD (pH = 7.4): 5.6880875
• Log P: 5.764709
• Molar Refractivity: 147.2284 cm^3
• Polarizability: 55.29003 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Off-White Solid

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - B233700

Ciprofloxacin (C482500).