1-[(4-fluorophenyl)methyl]-4-[(1-phenylpyrazol-4-yl)methyl]-1,4-diazepan-1-ium

Systemtic Name: 1-[(4-fluorophenyl)methyl]-4-[(1-phenylpyrazol-4-yl)methyl]-1,4-diazepan-1-ium Openeye Name: 1-[(4-fluorophenyl)methyl]-4-[(1-phenylpyrazol-4-yl)methyl]-1,4-diazepan-1-ium CAS Name: 1-[(4-fluorophenyl)methyl]-4-[(1-phenyl-4-pyrazolyl)methyl]-1,4-diazepan-1-ium IUPAC Name: 1-[(4-fluorophenyl)methyl]-4-[(1-phenylpyrazol-4-yl)methyl]-1,4-diazepan-1-ium Traditional Name: 1-(4-fluorobenzyl)-4-[(1-phenylpyrazol-4-yl)methyl]-1,4-diazepan-1-ium Formula: C22H26FN4+ MolecularWeight: 365.467043

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCN(C1)CC2=CN(N=C2)C3=CC=CC=C3)CC4=CC=C(C=C4)F

Isomeric SMILES

C1C[NH+](CCN(C1)CC2=CN(N=C2)C3=CC=CC=C3)CC4=CC=C(C=C4)F

InChI

InChI=1S/C22H25FN4/c23-21-9-7-19(8-10-21)16-25-11-4-12-26(14-13-25)17-20-15-24-27(18-20)22-5-2-1-3-6-22/h1-3,5-10,15,18H,4,11-14,16-17H2/p+1