7-[(2S,4S)-4-Amino-2-Methyl-1-Pyrrolidinyl]-1-(2,4-Difluorophenyl)-6-Fluoro-4-Oxo-1,4-Dihydro-3-Quinolinecarboxylic Acid

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Properties Simple | Detailed

Formula C21H18F3N3O3
IUPAC Name 7-[(2s,4s)-4-amino-2-methyl-pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-quinoline-3-carboxylic acid
Molecular Mass 417.381 g·mol−1
Heat of Formation -813.9 ± 16.7 kJ·mol−1
Dipole Moment 10.61 ± 1.08 D
Volume 456.9 Å 3
Surface Area 378.57 Å 2
HOMO Energy -8.56 ± 0.55 eV
LUMO Energy 1.66 ± eV
Point Group Symmetry C1
Synonyms
  • 114676-82-3 (hydrochloride)
  • 7-((2s,4s)-4-amino-2-methyl-pyrrolidin-1-yl)-1-(2,4-difluoro-phenyl)-6-fluoro-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid
  • 7-[(2s,4s)-4-amino-2-methyl-1-pyrrolidinyl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-3-quinolinecarboxylic acid
  • 7-[(2s,4s)-4-amino-2-methyl-pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-keto-quinoline-3-carboxylic acid
  • 7-[(2s,4s)-4-amino-2-methyl-pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-quinoline-3-carboxylic acid
  • 7-[(2s,4s)-4-amino-2-methylpyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
InChIKey CQSCBORSOIETFL-JQWIXIFHSA-N
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