Sitafloxacin

C₁₉H₁₈ClF₂N₃O₃CAS 163253-35-8409.82 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide Carboxylic acid Primary amine Tertiary 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 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 3
Stereocentres: S, R, Sin SMILES atom order

Identifiers

CAS number

163253-35-8

SMILES

C1CC12CN(C[C@H]2N)C3=C(C=C4C(=C3Cl)N(C=C(C4=O)C(=O)O)[C@@H]5C[C@@H]5F)F

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.

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

Same formula

Sitafloxacin127254-12-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook