chempirical

Sitafloxacin

C19H18ClF2N3O3CAS 127254-12-0409.82 g/mol

Open in Covalent MOL file
H2NNFOOOHNFCl
Alkyl halideAryl halideCarboxylic acidPrimary amineTertiary amine

Properties

Molecular formula
C19H18ClF2N3O3
Molar mass
409.82 g/mol
Exact mass
409.1005 Da
logP
2.70Crippen estimate
Polar surface area
88.6 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
3
Stereocentres
S, R, Sin SMILES atom order

Identifiers

CAS number
127254-12-0
SMILES
N[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn([C@@H]4C[C@@H]4F)c3c2Cl)CC12CC2
InChIKey
PNUZDKCDAWUEGK-CYZMBNFOSA-N
InChI
InChI=1S/C19H18ClF2N3O3/c20-14-15-8(17(26)9(18(27)28)5-25(15)12-4-10(12)21)3-11(22)16(14)24-6-13(23)19(7-24)1-2-19/h3,5,10,12-13H,1-2,4,6-7,23H2,(H,27,28)/t10-,12+,13+/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

7 names
  • 3-Quinolinecarboxylic acid, 7-[(7S)-7-amino-5-azaspiro[2.4]hept-5-yl]-8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-1,4-dihydro-4-oxo-
  • 3-Quinolinecarboxylic acid, 7-(7-amino-5-azaspiro[2.4]hept-5-yl)-8-chloro-6-fluoro-1-(2-fluorocyclopropyl)-1,4-dihydro-4-oxo-, [1R-[1α(S*),2α]]-
  • 5-Azaspiro[2.4]heptane, 3-quinolinecarboxylic acid deriv.
  • 7-[(7S)-7-Amino-5-azaspiro[2.4]hept-5-yl]-8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid
  • DU 6859
  • DU 6859a
  • Gracevit

Work with Sitafloxacin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Clinafloxacin105956-97-658 % similar 8-Chloro-1-cyclopropyl-6,7-difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid101987-89-749 % similar Delafloxacin189279-58-146 % similar 1-Cyclopropyl-6,8-difluoro-1,4-dihydro-7-[(4as,7as)-octahydro-6H-pyrrolo[3,4-B]pyridin-6-yl]-4-oxo-3-quinolinecarboxylic acid151213-15-942 % similar 1-Cyclopropyl-6-fluoro-1,4-dihydro-8-hydroxy-7-[(4as,7as)-octahydro-6H-pyrrolo[3,4-B]pyridin-6-yl]-4-oxo-3-quinolinecarboxylic acid721970-36-141 % similar 7-Chloro-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-1,8-naphthyridine-3-carboxylic acid100361-18-041 % similar Fluoroquinolonic acid86393-33-141 % similar 1-Cyclopropyl-6,7-difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid93107-30-341 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook