1-tert-butyl-6-fluoranyl-4-oxidanylidene-7-(3-phenylpiperazin-1-yl)quinoline-3-carboxylic acid; methanesulfonic acid; hydrate

Systemtic Name: 1-tert-butyl-6-fluoranyl-4-oxidanylidene-7-(3-phenylpiperazin-1-yl)quinoline-3-carboxylic acid; methanesulfonic acid; hydrate Openeye Name: 1-tert-butyl-6-fluoro-4-oxo-7-(3-phenylpiperazin-1-yl)quinoline-3-carboxylic acid; methanesulfonic acid; hydrate CAS Name: 1-tert-butyl-6-fluoro-4-oxo-7-(3-phenyl-1-piperazinyl)-3-quinolinecarboxylic acid; methanesulfonic acid; hydrate IUPAC Name: 1-tert-butyl-6-fluoro-4-oxo-7-(3-phenylpiperazin-1-yl)quinoline-3-carboxylic acid; methanesulfonic acid; hydrate Traditional Name: 1-tert-butyl-6-fluoro-4-keto-7-(3-phenylpiperazino)quinoline-3-carboxylic acid; mesylic acid; hydrate Formula: C25H32FN3O7S MolecularWeight: 537.600883

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)N1C=C(C(=O)C2=CC(=C(C=C21)N3CCNC(C3)C4=CC=CC=C4)F)C(=O)O.CS(=O)(=O)O.O

Isomeric SMILES

CC(C)(C)N1C=C(C(=O)C2=CC(=C(C=C21)N3CCNC(C3)C4=CC=CC=C4)F)C(=O)O.CS(=O)(=O)O.O

InChI

InChI=1S/C24H26FN3O3.CH4O3S.H2O/c1-24(2,3)28-13-17(23(30)31)22(29)16-11-18(25)21(12-20(16)28)27-10-9-26-19(14-27)15-7-5-4-6-8-15;1-5(2,3)4;/h4-8,11-13,19,26H,9-10,14H2,1-3H3,(H,30,31);1H3,(H,2,3,4);1H2