1-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-1,4-diazepan-1-ium-5-one

Systemtic Name: 1-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-1,4-diazepan-1-ium-5-one Openeye Name: 1-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-1,4-diazepan-1-ium-5-one CAS Name: 1-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-4-pyrazolyl]methyl]-1,4-diazepan-1-ium-5-one IUPAC Name: 1-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-1,4-diazepan-1-ium-5-one Traditional Name: 1-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-1,4-diazepan-1-ium-5-one Formula: C22H24FN4O2+ MolecularWeight: 395.449963

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)N2C=C(C(=N2)C3=CC(=CC=C3)F)C[NH+]4CCC(=O)NCC4

Isomeric SMILES

COC1=CC=C(C=C1)N2C=C(C(=N2)C3=CC(=CC=C3)F)C[NH+]4CCC(=O)NCC4

InChI

InChI=1S/C22H23FN4O2/c1-29-20-7-5-19(6-8-20)27-15-17(14-26-11-9-21(28)24-10-12-26)22(25-27)16-3-2-4-18(23)13-16/h2-8,13,15H,9-12,14H2,1H3,(H,24,28)/p+1