chempirical

Ethyl 7-bromo-1-cyclopropyl-8-(difluoromethoxy)-1,4-dihydro-4-oxoquinoline-3-carboxylate

C16H14BrF2NO4CAS 194805-07-7402.19 g/mol

Open in Covalent MOL file
OONOFFBrO
Alkyl halideAryl halideEsterEther

Properties

Molecular formula
C16H14BrF2NO4
Molar mass
402.19 g/mol
Exact mass
401.0074 Da
logP
3.88Crippen estimate
Polar surface area
57.5 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
5

Identifiers

CAS number
194805-07-7
SMILES
CCOC(=O)c1cn(C2CC2)c2c(OC(F)F)c(Br)ccc2c1=O
InChIKey
ZVUUANRFLJIZGV-UHFFFAOYSA-N
InChI
InChI=1S/C16H14BrF2NO4/c1-2-23-15(22)10-7-20(8-3-4-8)12-9(13(10)21)5-6-11(17)14(12)24-16(18)19/h5-8,16H,2-4H2,1H3

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Names and synonyms

2 names
  • 3-Quinolinecarboxylic acid, 7-bromo-1-cyclopropyl-8-(difluoromethoxy)-1,4-dihydro-4-oxo-, ethyl ester
  • Ethyl 7-bromo-1-cyclopropyl-8-difluoromethoxy-4-oxo-1,4-dihydroquinoline-3-carboxylate

Work with Ethyl 7-bromo-1-cyclopropyl-8-(difluoromethoxy)-1,4-dihydro-4-oxoquinoline-3-carboxylate

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

Ethyl 7-chloro-1-cyclopropyl-1,4-dihydro-8-methyl-4-oxo-3-quinolinecarboxylate103877-51-659 % similar 1-Cyclopropyl-6,7-difluoro-1,4-dihydro-8-methoxy-4-oxo-3-quinolinecarboxylic acid ethyl ester112811-71-957 % similar Ethyl (3S)-9,10-difluoro-2,3-dihydro-3-methyl-7-oxo-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylate106939-34-847 % similar Garenoxacin194804-75-644 % similar Ethyl 7-[6-(benzoylmethylamino)-5-methyl-3-pyridinyl]-1-cyclopropyl-1,4-dihydro-8-methyl-4-oxo-3-quinolinecarboxylate446299-90-742 % similar Ethyl 8-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate71083-06-239 % similar Ethyl 2-bromobenzoate6091-64-139 % similar 1-Cyclopropyl-6,7-difluoro-1,4-dihydro-8-methoxy-4-oxo-3-quinolinecarboxylic acid112811-72-039 % similar

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

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