6-fluoranyl-1-methyl-4-oxidanylidene-7-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid

Systemtic Name: 6-fluoranyl-1-methyl-4-oxidanylidene-7-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid Openeye Name: 6-fluoro-1-methyl-4-oxo-7-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid CAS Name: 6-fluoro-1-methyl-4-oxo-7-[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]-8-(trifluoromethyl)-3-quinolinecarboxylic acid IUPAC Name: 6-fluoro-1-methyl-4-oxo-7-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid Traditional Name: 6-fluoro-4-keto-1-methyl-7-[4-(2-pyrimidyl)-1,4-diazepan-1-yl]-8-(trifluoromethyl)quinoline-3-carboxylic acid Formula: C21H19F4N5O3 MolecularWeight: 465.400873

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=C(C(=O)C2=CC(=C(C(=C21)C(F)(F)F)N3CCCN(CC3)C4=NC=CC=N4)F)C(=O)O

Isomeric SMILES

CN1C=C(C(=O)C2=CC(=C(C(=C21)C(F)(F)F)N3CCCN(CC3)C4=NC=CC=N4)F)C(=O)O

InChI

InChI=1S/C21H19F4N5O3/c1-28-11-13(19(32)33)18(31)12-10-14(22)17(15(16(12)28)21(23,24)25)29-6-3-7-30(9-8-29)20-26-4-2-5-27-20/h2,4-5,10-11H,3,6-9H2,1H3,(H,32,33)