1-ethyl-6-fluoranyl-4-oxidanylidene-7-piperazin-1-yl-1,8-naphthyridine-3-carboxylic acid dihydrate

Systemtic Name: 1-ethyl-6-fluoranyl-4-oxidanylidene-7-piperazin-1-yl-1,8-naphthyridine-3-carboxylic acid dihydrate Openeye Name: 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,8-naphthyridine-3-carboxylic acid dihydrate CAS Name: 1-ethyl-6-fluoro-4-oxo-7-(1-piperazinyl)-1,8-naphthyridine-3-carboxylic acid dihydrate IUPAC Name: 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,8-naphthyridine-3-carboxylic acid dihydrate Traditional Name: 1-ethyl-6-fluoro-4-keto-7-piperazino-1,8-naphthyridine-3-carboxylic acid dihydrate Formula: C45H55F3N12O11 MolecularWeight: 996.98721

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/3C15H17FN4O3.2H2O/c3*1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20;;/h3*7-8,17H,2-6H2,1H3,(H,22,23);2*1H2