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C23H23ClFNO5CAS 697761-98-1447.89 g/mol

Open in Covalent MOL file
OClFOOOHNOH
AlcoholAryl halideCarboxylic acidEther

Properties

Molecular formula
C23H23ClFNO5
Molar mass
447.89 g/mol
Exact mass
447.1249 Da
Melting point
151–152 °C
logP
4.28Crippen estimate
Polar surface area
88.8 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
7
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
697761-98-1
SMILES
COc1cc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)C
InChIKey
JUZYLCPPVHEVSV-LJQANCHMSA-N
InChI
InChI=1S/C23H23ClFNO5/c1-12(2)19(11-27)26-10-16(23(29)30)22(28)15-8-14(20(31-3)9-18(15)26)7-13-5-4-6-17(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30)/t19-/m1/s1

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Names and synonyms

7 names
  • 3-Quinolinecarboxylic acid, 6-[(3-chloro-2-fluorophenyl)methyl]-1,4-dihydro-1-[(1S)-1-(hydroxymethyl)-2-methylpropyl]-7-methoxy-4-oxo-
  • 6-[(3-Chloro-2-fluorophenyl)methyl]-1,4-dihydro-1-[(1S)-1-(hydroxymethyl)-2-methylpropyl]-7-methoxy-4-oxo-3-quinolinecarboxylic acid
  • 1,4-Dihydro-6-(3-chloro-2-fluorobenzyl)-7-methoxy-1-[(1S)-1-(hydroxymethyl)-2-methylpropyl]-4-oxo-3-quinolinecarboxylic acid
  • JTK 303
  • GS 9137
  • 6-(3-Chloro-2-fluorobenzyl)-1-[(S)-1-hydroxymethyl-2-methylpropyl]-7-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
  • Vitekta

Work with Elvitegravir

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

Fluoroquinolonic acid86393-33-145 % similar 1-Cyclopropyl-6,7-difluoro-1,4-dihydro-8-methoxy-4-oxo-3-quinolinecarboxylic acid112811-72-043 % similar 1-Cyclopropyl-6,7-difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid93107-30-341 % similar 7-Chloro-1-cyclopropyl-4-oxo-6-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid133210-96-539 % similar 9,10-Difluoro-2,3-dihydro-3-methyl-7-oxo-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acid82419-35-039 % similar 7-Chloro-1-ethyl-6-fluoro-1,4-dihydro-4-oxoquinoline-3-carboxylic acid68077-26-939 % similar Enrofloxacin93106-60-639 % similar 8-Chloro-1-cyclopropyl-6,7-difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid101987-89-738 % similar

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

Elsewhere

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