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

Systemtic Name: 1-[[5-(2-fluoranyl-4-methoxy-phenyl)-1H-pyrazol-4-yl]methyl]-4-phenyl-1,4-diazepan-1-ium Openeye Name: 1-[[5-(2-fluoro-4-methoxy-phenyl)-1H-pyrazol-4-yl]methyl]-4-phenyl-1,4-diazepan-1-ium CAS Name: 1-[[5-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-4-phenyl-1,4-diazepan-1-ium IUPAC Name: 1-[[5-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-4-phenyl-1,4-diazepan-1-ium Traditional Name: 1-[[5-(2-fluoro-4-methoxy-phenyl)-1H-pyrazol-4-yl]methyl]-4-phenyl-1,4-diazepan-1-ium Formula: C22H26FN4O+ MolecularWeight: 381.466443

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=C(C=C1)C2=C(C=NN2)C[NH+]3CCCN(CC3)C4=CC=CC=C4)F

Isomeric SMILES

COC1=CC(=C(C=C1)C2=C(C=NN2)C[NH+]3CCCN(CC3)C4=CC=CC=C4)F

InChI

InChI=1S/C22H25FN4O/c1-28-19-8-9-20(21(23)14-19)22-17(15-24-25-22)16-26-10-5-11-27(13-12-26)18-6-3-2-4-7-18/h2-4,6-9,14-15H,5,10-13,16H2,1H3,(H,24,25)/p+1