4-[[4-[2-(4-fluorophenyl)carbonylphenyl]carbonyl-1,4-diazepan-1-ium-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 4-[[4-[2-(4-fluorophenyl)carbonylphenyl]carbonyl-1,4-diazepan-1-ium-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[[4-[2-(4-fluorobenzoyl)benzoyl]-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile CAS Name: 4-[[4-[[2-[(4-fluorophenyl)-oxomethyl]phenyl]-oxomethyl]-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile IUPAC Name: 4-[[4-[2-(4-fluorobenzoyl)benzoyl]-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile Traditional Name: 4-[[4-[2-(4-fluorobenzoyl)benzoyl]-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile Formula: C27H25FN3O2+ MolecularWeight: 442.504703

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCN(C1)C(=O)C2=CC=CC=C2C(=O)C3=CC=C(C=C3)F)CC4=CC=C(C=C4)C#N

Isomeric SMILES

C1C[NH+](CCN(C1)C(=O)C2=CC=CC=C2C(=O)C3=CC=C(C=C3)F)CC4=CC=C(C=C4)C#N

InChI

InChI=1S/C27H24FN3O2/c28-23-12-10-22(11-13-23)26(32)24-4-1-2-5-25(24)27(33)31-15-3-14-30(16-17-31)19-21-8-6-20(18-29)7-9-21/h1-2,4-13H,3,14-17,19H2/p+1