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

• ChemBase ID: 173910
• Molecular Formular: C22H27ClFN3O4
• Molecular Mass: 451.9188832
• Monoisotopic Mass: 451.16741226
• SMILES: c1(c(cc2c(c1OC)n(cc(c2=O)C(=O)O)C1CC1)F)N1C[C@H]2[C@@H](C1)N(CCC2)C.Cl
• Canonical SMILES: COc1c(N2C[C@@H]3[C@H](C2)CCCN3C)c(F)cc2c1n(cc(c2=O)C(=O)O)C1CC1.Cl
• InChI: InChI=1S/C22H26FN3O4.ClH/c1-24-7-3-4-12-9-25(11-17(12)24)19-16(23)8-14-18(21(19)30-2)26(13-5-6-13)10-15(20(14)27)22(28)29;/h8,10,12-13,17H,3-7,9,11H2,1-2H3,(H,28,29);1H/t12-,17+;/m0./s1
• InChIKey: SOXNUCVGASNEEU-LWHGMNCYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(4aS,7aS)-1-methyl-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 7-[(4aS,7aS)-1-methyl-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid hydrochloride
• Synonyms: 1-Cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-[(4aS,7aS)-octahydro-1-methyl-6H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxo-3-quinolinecarboxylic Acid Hydrochloride; N-Methyl Moxifloxacin Hydrochloride

Database IDs

• PubChem SID: 164229820
• PubChem CID: 71750439

CALCULATED PROPERTIES

• Acid pKa: 5.6685925
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.34544417
• LogD (pH = 7.4): 0.40306062
• Log P: 0.55839366
• Molar Refractivity: 111.5187 cm^3
• Polarizability: 41.42029 Å^3
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M320335

An impurity of Moxifloxacin (M745000).

REFERENCES

• Tobin, C., et al.: J. Antimicrob. Chemother., 42, 278 (1998)