8-Chloro-1-Cyclopropyl-6-Fluoro-7-[(4As,7As)-Octahydro-6H-Pyrrolo[3,4-B]Pyridin-6-Yl]-4-Oxo-1,4-Dihydro-3-Quinolinecarboxylic Acid

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Properties Simple | Detailed

Formula C20H21ClFN3O3
IUPAC Name 7-[(4as,6r,7as)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-2,5-dihydroquinoline-2,3,4a,5,6,7,8,8a-octaide-3-carboxylic acid
Molecular Mass 405.850 g·mol−1
Heat of Formation -447.0 ± 16.7 kJ·mol−1
Dipole Moment 4.15 ± 1.08 D
Volume 441.91 Å 3
Surface Area 369.19 Å 2
HOMO Energy -9.12 ± 0.55 eV
LUMO Energy 1.89 ± eV
Point Group Symmetry C1
Synonyms
  • 7-[(4as,7as)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-keto-quinoline-3-carboxylic acid
  • 7-[(4as,7as)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-3-quinolinecarboxylic acid
  • 7-[(4as,7as)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-quinoline-3-carboxylic acid
  • 8-chloro-1-cyclopropyl-7-[(s,s)-2,8- diazobicyclo(4.3.0)-non-8-yl]-6-fluoro-1,4-dihydro-4-oxo-3- quinolinecarboxylic acid, hydrochloride
  • bay-y-3118
InChIKey VRXORHRXNRJZCQ-ZUZCIYMTSA-N
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Elements C F H Cl O N