7-[(4aS,7aS)-1-[(prop-2-en-1-yloxy)carbonyl]-octahydro(5,5,7,7-2H4)-1H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase ID: 159696
• Molecular Formular: C25H28FN3O6
• Molecular Mass: 485.5047232
• Monoisotopic Mass: 485.19621385
• SMILES: c1(c(cc2c(c1OC)n(cc(c2=O)C(=O)O)C1CC1)F)N1C[C@H]2[C@@H](C1)N(CCC2)C(=O)OCC=C
• Canonical SMILES: C=CCOC(=O)N1CCC[C@@H]2[C@H]1CN(C2)c1c(F)cc2c(c1OC)n(cc(c2=O)C(=O)O)C1CC1
• InChI: InChI=1S/C25H28FN3O6/c1-3-9-35-25(33)28-8-4-5-14-11-27(13-19(14)28)21-18(26)10-16-20(23(21)34-2)29(15-6-7-15)12-17(22(16)30)24(31)32/h3,10,12,14-15,19H,1,4-9,11,13H2,2H3,(H,31,32)/t14-,19+/m0/s1
• InChIKey: ORPKXWGXSJEFGB-IFXJQAMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(4aS,7aS)-1-[(prop-2-en-1-yloxy)carbonyl]-octahydro(5,5,7,7-^2H₄)-1H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC Traditional name: 7-[(4aS,7aS)-1-[(prop-2-en-1-yloxy)carbonyl]-tetrahydro(5,5,7,7-^2H₄)-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
• Synonyms: 1-Cyclopropyl-8-methoxy-6-fluoro-1,4-dihydro-7-[(4aS,7aS)-N-allyloxycarbonyloctahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxo-3-quinolinecarboxylic Acid-d4; N-Allyloxycarbonyl Moxifloxacin-d4

Database IDs

• PubChem SID: 162253831
• PubChem CID: 71313098

CALCULATED PROPERTIES

• Acid pKa: 5.989535
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.8045585
• LogD (pH = 7.4): 1.5026515
• Log P: 2.9263856
• Molar Refractivity: 126.5762 cm^3
• Polarizability: 47.151005 Å^3
• Polar Surface Area: 99.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - A561482

Protected. labelled Moxifloxacin derivative.