1-[2,4-bis(fluoranyl)phenyl]-8-ethynyl-6-fluoranyl-4-oxidanylidene-7-piperazin-1-yl-quinoline-3-carboxylic acid

Systemtic Name: 1-[2,4-bis(fluoranyl)phenyl]-8-ethynyl-6-fluoranyl-4-oxidanylidene-7-piperazin-1-yl-quinoline-3-carboxylic acid Openeye Name: 1-(2,4-difluorophenyl)-8-ethynyl-6-fluoro-4-oxo-7-piperazin-1-yl-quinoline-3-carboxylic acid CAS Name: 1-(2,4-difluorophenyl)-8-ethynyl-6-fluoro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid IUPAC Name: 1-(2,4-difluorophenyl)-8-ethynyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid Traditional Name: 1-(2,4-difluorophenyl)-8-ethynyl-6-fluoro-4-keto-7-piperazino-quinoline-3-carboxylic acid Formula: C22H16F3N3O3 MolecularWeight: 427.37595

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Descriptors Computed from Structure

Canonical SMILES:

C#CC1=C2C(=CC(=C1N3CCNCC3)F)C(=O)C(=CN2C4=C(C=C(C=C4)F)F)C(=O)O

Isomeric SMILES

C#CC1=C2C(=CC(=C1N3CCNCC3)F)C(=O)C(=CN2C4=C(C=C(C=C4)F)F)C(=O)O

InChI

InChI=1S/C22H16F3N3O3/c1-2-13-19-14(10-17(25)20(13)27-7-5-26-6-8-27)21(29)15(22(30)31)11-28(19)18-4-3-12(23)9-16(18)24/h1,3-4,9-11,26H,5-8H2,(H,30,31)