chempirical

Delafloxacin

C18H12ClF3N4O4CAS 189279-58-1440.76 g/mol

Open in Covalent MOL file
HNHNNOOHOFNHOClFF
AlcoholAryl halideCarboxylic acidTertiary amine

Properties

Molecular formula
C18H12ClF3N4O4
Molar mass
440.76 g/mol
Exact mass
440.0499 Da
Melting point
238–241 °C
logP
1.75Crippen estimate
Polar surface area
122.4 Ų
H-bond donors / acceptors
4 / 5
Rotatable bonds
3

Identifiers

CAS number
189279-58-1
SMILES
N=c1[nH]c(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F
InChIKey
DYDCPNMLZGFQTM-UHFFFAOYSA-N
InChI
InChI=1S/C18H12ClF3N4O4/c19-12-13-7(1-9(20)14(12)25-3-6(27)4-25)15(28)8(18(29)30)5-26(13)17-11(22)2-10(21)16(23)24-17/h1-2,5-6,27H,3-4H2,(H2,23,24)(H,29,30)

Weigh it out

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

Names and synonyms

8 names
  • 3-Quinolinecarboxylic acid, 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-1,4-dihydro-7-(3-hydroxy-1-azetidinyl)-4-oxo-
  • 1-(6-Amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-1,4-dihydro-7-(3-hydroxy-1-azetidinyl)-4-oxo-3-quinolinecarboxylic acid
  • WQ 3034
  • ABT 492
  • 1-(6-Amino-3,5-difluoropyridin-2-yl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
  • RX 3341
  • Delafloxacinum
  • Baxdela

Work with Delafloxacin

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

Sitafloxacin127254-12-046 % similar 8-Chloro-1-cyclopropyl-6,7-difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid101987-89-745 % similar Nadifloxacin124858-35-144 % 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 acid151213-15-944 % 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 acid721970-36-143 % similar Finafloxacin209342-40-542 % similar Moxifloxacin151096-09-241 % similar Moxifloxacin hydrochloride186826-86-840 % similar

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

Elsewhere

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