methyl 7-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylate

• ChemBase ID: 174841
• Molecular Formular: C22H26FN3O4
• Molecular Mass: 415.4579432
• Monoisotopic Mass: 415.19073455
• SMILES: c1(c(cc2c(c1OC)n(cc(c2=O)C(=O)OC)C1CC1)F)N1C[C@H]2[C@@H](C1)NCCC2
• Canonical SMILES: COC(=O)c1cn(C2CC2)c2c(c1=O)cc(c(c2OC)N1C[C@@H]2[C@H](C1)CCCN2)F
• InChI: InChI=1S/C22H26FN3O4/c1-29-21-18-14(20(27)15(22(28)30-2)10-26(18)13-5-6-13)8-16(23)19(21)25-9-12-4-3-7-24-17(12)11-25/h8,10,12-13,17,24H,3-7,9,11H2,1-2H3/t12-,17+/m0/s1
• InChIKey: BUKHHABNOWGLMO-YVEFUNNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylate
• IUPAC Traditional name: methyl 7-[(4aS,7aS)-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate
• Synonyms: 1-Cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-[(4aS,7aS)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxo-3-quinolinecarboxylic Acid Methyl Ester; Moxifloxacin Methyl Ester

Database IDs

• CAS Number: 721970-35-0
• PubChem SID: 164230751
• PubChem CID: 59845529

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.81428117
• LogD (pH = 7.4): 0.3458228
• Log P: 2.3451297
• Molar Refractivity: 110.9931 cm^3
• Polarizability: 41.66363 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M745020

Moxifloxacin Methyl Ester is an impurity of the antibacterial Moxifloxacin (M745020).

REFERENCES

• Kumar, Y.R. et al.: J. Pharmac. Biomed. Anal., 34, 1125 (2004)