1-[[3-(3-fluoranyl-4-methoxy-phenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]-1,4-diazepan-1-ium-5-one

Systemtic Name: 1-[[3-(3-fluoranyl-4-methoxy-phenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]-1,4-diazepan-1-ium-5-one Openeye Name: 1-[[3-(3-fluoro-4-methoxy-phenyl)-1-(o-tolyl)pyrazol-4-yl]methyl]-1,4-diazepan-1-ium-5-one CAS Name: 1-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-4-pyrazolyl]methyl]-1,4-diazepan-1-ium-5-one IUPAC Name: 1-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]-1,4-diazepan-1-ium-5-one Traditional Name: 1-[[3-(3-fluoro-4-methoxy-phenyl)-1-(o-tolyl)pyrazol-4-yl]methyl]-1,4-diazepan-1-ium-5-one Formula: C23H26FN4O2+ MolecularWeight: 409.476543

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1N2C=C(C(=N2)C3=CC(=C(C=C3)OC)F)C[NH+]4CCC(=O)NCC4

Isomeric SMILES

CC1=CC=CC=C1N2C=C(C(=N2)C3=CC(=C(C=C3)OC)F)C[NH+]4CCC(=O)NCC4

InChI

InChI=1S/C23H25FN4O2/c1-16-5-3-4-6-20(16)28-15-18(14-27-11-9-22(29)25-10-12-27)23(26-28)17-7-8-21(30-2)19(24)13-17/h3-8,13,15H,9-12,14H2,1-2H3,(H,25,29)/p+1