7-[3-(cyanomethyl)-4-(phenylmethyl)piperazin-1-yl]-1-ethyl-6-fluoranyl-4-oxidanylidene-quinoline-3-carboxylic acid

Systemtic Name: 7-[3-(cyanomethyl)-4-(phenylmethyl)piperazin-1-yl]-1-ethyl-6-fluoranyl-4-oxidanylidene-quinoline-3-carboxylic acid Openeye Name: 7-[4-benzyl-3-(cyanomethyl)piperazin-1-yl]-1-ethyl-6-fluoro-4-oxo-quinoline-3-carboxylic acid CAS Name: 7-[3-(cyanomethyl)-4-(phenylmethyl)-1-piperazinyl]-1-ethyl-6-fluoro-4-oxo-3-quinolinecarboxylic acid IUPAC Name: 7-[4-benzyl-3-(cyanomethyl)piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid Traditional Name: 7-[4-benzyl-3-(cyanomethyl)piperazino]-1-ethyl-6-fluoro-4-keto-quinoline-3-carboxylic acid Formula: C25H25FN4O3 MolecularWeight: 448.489403

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(C(C3)CC#N)CC4=CC=CC=C4)F)C(=O)O

Isomeric SMILES

CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(C(C3)CC#N)CC4=CC=CC=C4)F)C(=O)O

InChI

InChI=1S/C25H25FN4O3/c1-2-28-16-20(25(32)33)24(31)19-12-21(26)23(13-22(19)28)30-11-10-29(18(15-30)8-9-27)14-17-6-4-3-5-7-17/h3-7,12-13,16,18H,2,8,10-11,14-15H2,1H3,(H,32,33)