2-azanylpentanedioic acid; 1-ethyl-6-fluoranyl-4-oxidanylidene-7-piperazin-1-yl-quinoline-3-carboxylic acid; hydrate

Systemtic Name: 2-azanylpentanedioic acid; 1-ethyl-6-fluoranyl-4-oxidanylidene-7-piperazin-1-yl-quinoline-3-carboxylic acid; hydrate Openeye Name: 2-aminopentanedioic acid; 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-quinoline-3-carboxylic acid; hydrate CAS Name: 2-aminopentanedioic acid; 1-ethyl-6-fluoro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid; hydrate IUPAC Name: 2-aminopentanedioic acid; 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid; hydrate Traditional Name: 2-aminoglutaric acid; 1-ethyl-6-fluoro-4-keto-7-piperazino-quinoline-3-carboxylic acid; hydrate Formula: C21H29FN4O8 MolecularWeight: 484.475363

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)F)C(=O)O.C(CC(=O)O)C(C(=O)O)N.O

Isomeric SMILES

CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)F)C(=O)O.C(CC(=O)O)C(C(=O)O)N.O

InChI

InChI=1S/C16H18FN3O3.C5H9NO4.H2O/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20;6-3(5(9)10)1-2-4(7)8;/h7-9,18H,2-6H2,1H3,(H,22,23);3H,1-2,6H2,(H,7,8)(H,9,10);1H2