chempirical

Ethyl (3S)-9,10-difluoro-2,3-dihydro-3-methyl-7-oxo-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylate

C15H13F2NO4CAS 106939-34-8309.27 g/mol

Open in Covalent MOL file
OONFFOO
Aryl halideEsterEther

Properties

Molecular formula
C15H13F2NO4
Molar mass
309.27 g/mol
Exact mass
309.0813 Da
Melting point
257–258 °C
logP
2.41Crippen estimate
Polar surface area
57.5 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
2
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
106939-34-8
SMILES
CCOC(=O)c1cn2c3c(c(F)c(F)cc3c1=O)OC[C@@H]2C
InChIKey
TZSXJUSNOOBBOP-ZETCQYMHSA-N
InChI
InChI=1S/C15H13F2NO4/c1-3-21-15(20)9-5-18-7(2)6-22-14-11(17)10(16)4-8(12(14)18)13(9)19/h4-5,7H,3,6H2,1-2H3/t7-/m0/s1

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Names and synonyms

3 names
  • 7H-Pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acid, 9,10-difluoro-2,3-dihydro-3-methyl-7-oxo-, ethyl ester, (3S)-
  • 7H-Pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acid, 9,10-difluoro-2,3-dihydro-3-methyl-7-oxo-, ethyl ester, (S)-
  • Ethyl 9,10-difluoro-3-(S)-methyl-7-oxo-2,3-dihydro-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylate

Work with Ethyl (3S)-9,10-difluoro-2,3-dihydro-3-methyl-7-oxo-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-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

Levofloxacin Q-acid100986-89-872 % similar 9,10-Difluoro-2,3-dihydro-3-methyl-7-oxo-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acid82419-35-072 % similar 1-Cyclopropyl-6,7-difluoro-1,4-dihydro-8-methoxy-4-oxo-3-quinolinecarboxylic acid ethyl ester112811-71-968 % similar 1-Ethyl-6,7,8-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid ethyl ester100501-62-060 % similar Pazufloxacin127045-41-453 % similar Ethyl 6,7,8-trifluoro-1,4-dihydro-4-oxoquinoline-3-carboxylate79660-46-152 % similar Levofloxacin100986-85-451 % similar N-Desmethyl levofloxacin117707-40-151 % similar

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

Elsewhere

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