7-(3-Amino-1-pyrrolidinyl)-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-8-(trifluoromethyl)-3-quinolinecarboxylic acid

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Basic information

CAS: 118829-10-0
Standard SMILES: NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C(F)(F)F)C1
InChIKey: LHFGKSNSZPZEPC-UHFFFAOYSA-N
Molecular formula: C18H17F4N3O3
Average molar mass: 399.3 g/mol
Monoisotopic mass: 399.12060406

Names & identifiers

Preferred name: 7-(3-Amino-1-pyrrolidinyl)-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-8-(trifluoromethyl)-3-quinolinecarboxylic acid
IUPAC: 7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid

Names & synonyms

7-(3-Amino-1-pyrrolidinyl)-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-8-(trifluoromethyl)-3-quinolinecarboxylic acid118829-10-0BRN 4913428PD 1311993-Quinolinecarboxylic acid, 1,4-dihydro-7-(3-amino-1-pyrrolidinyl)-1-cyclopropyl-6-fluoro-4-oxo-8-(trifluoromethyl)-CHEMBL15416SCHEMBL10401477DTXSID80922791LHFGKSNSZPZEPC-UHFFFAOYSA-N7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-4-oxo-8-(trifluoromethyl)-1,4-dihydroquinoline-3-carboxylic acid7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid7-(3-Aminopyrrolidinyl)-1-cyclopropyl-6-fluoro-4-oxo-8-(trifluoromethyl)hydroquinoline-3-carboxylic acid

Database identifiers

CAS: 118829-10-0
PubChem CID: 147270
DTXSID: DTXSID80922791
ChEMBL: CHEMBL15416
Nikkaji: J457.708F

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 86.9 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 10
Rotatable bonds: 3
Heavy atoms: 28
Formal charge: 0
Complexity: 709

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Compound notes

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