1-Cyclopropyl-6,8-difluoro-1,4-dihydro-7-[(4as,7as)-octahydro-6H-pyrrolo[3,4-B]pyridin-6-yl]-4-oxo-3-quinolinecarboxylic acid

C₂₀H₂₁F₂N₃O₃CAS 151213-15-9389.40 g/mol

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Aryl halide Carboxylic acid Secondary amine Tertiary amine

Properties

Molecular formula: C₂₀H₂₁F₂N₃O₃
Molar mass: 389.40 g/mol
Exact mass: 389.1551 Da
logP: 2.50Crippen estimate
Polar surface area: 74.6 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 3
Stereocentres: S, Sin SMILES atom order

Identifiers

CAS number

151213-15-9

SMILES

O=C(O)c1cn(C2CC2)c2c(F)c(N3C[C@@H]4CCCN[C@@H]4C3)c(F)cc2c1=O

InChIKey

WEXQOLCYKFJAJZ-ZUZCIYMTSA-N

InChI

InChI=1S/C20H21F2N3O3/c21-14-6-12-17(25(11-3-4-11)8-13(19(12)26)20(27)28)16(22)18(14)24-7-10-2-1-5-23-15(10)9-24/h6,8,10-11,15,23H,1-5,7,9H2,(H,27,28)/t10-,15+/m0/s1

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Names and synonyms

3 names

3-Quinolinecarboxylic acid, 1-cyclopropyl-6,8-difluoro-1,4-dihydro-7-[(4aS,7aS)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxo-
3-Quinolinecarboxylic acid, 1-cyclopropyl-6,8-difluoro-1,4-dihydro-7-(octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl)-4-oxo-, (4aS-cis)-
6H-Pyrrolo[3,4-b]pyridine, 3-quinolinecarboxylic acid deriv.

Work with 1-Cyclopropyl-6,8-difluoro-1,4-dihydro-7-[(4as,7as)-octahydro-6H-pyrrolo[3,4-B]pyridin-6-yl]-4-oxo-3-quinolinecarboxylic acid

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

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 acid721970-36-184 % similar Moxifloxacin151096-09-279 % similar Moxifloxacin hydrochloride186826-86-876 % similar Finafloxacin209342-40-560 % similar 8-Chloro-1-cyclopropyl-6,7-difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid101987-89-757 % similar Gatifloxacin112811-59-355 % similar Gatifloxacin160738-57-855 % similar Clinafloxacin105956-97-654 % similar

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

Elsewhere

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