Basic information
- CAS
79660-71-2- Standard SMILES
O=C(O)c1cn(CCF)c2c(F)c(N3CCNCC3)c(F)cc2c1=O- InChIKey
HFMBQTZRNSPHRY-UHFFFAOYSA-N- Molecular formula
- C16H16F3N3O3
- Average molar mass
- 355.31 g/mol
- Monoisotopic mass
- 355.11437587
Overview
metabolite of fleroxacin; structure given in first source
Names & identifiers
- Preferred name
- N-Demethylfleroxacin
- IUPAC
- 6,8-difluoro-1-(2-fluoroethyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
- English name
- N-demethylfleroxacin
- Molecular formula
- C16H16F3N3O3
- Molecular weight
- 355.31
Names & synonyms
N-Demethylfleroxacin79660-71-2DemethylfleroxacinRo-19-7513J4FZR69CUD3-Quinolinecarboxylic acid, 6,8-difluoro-1-(2-fluoroethyl)-1,4-dihydro-4-oxo-7-(1-piperazinyl)-DTXSID50229825RefChem:163211DTXCID001523166,8-difluoro-1-(2-fluoroethyl)-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid6,8-difluoro-1-(2-fluoroethyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acidDesmethylfleroxacin
Show more names
6,8-Difluoro-1-(2-fluoroethyl)-1,4-dihydro-4-oxo-7-(1-piperazinyl)quinoline-3-carboxylic acid6,8-Difluoro-1-(2-fluoroethyl)-1,4-dihydro-4-oxo-7-(piperazin-1-yl)quinoline-3-carboxylic acid
N-DesmethylfleroxacinRo 19-7513SCHEMBL63056066,8-Difluoro-1-(2-fluoroethyl)-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylicm
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- -1.2
- Topological polar surface area
- 72.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 4
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 568
Physicochemical properties
- Boiling point
- 561.9 · 561.9±50.0 °C(Predicted)
- Density
- 1.437 · 1.437±0.06 g/cm3(Predicted)
- pka
- -0.54 · -0.54±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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