1-[(4-ethoxyphenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-ium-5-one

Systemtic Name: 1-[(4-ethoxyphenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-ium-5-one Openeye Name: 1-[(4-ethoxyphenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-ium-5-one CAS Name: 1-[(4-ethoxyphenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-ium-5-one IUPAC Name: 1-[(4-ethoxyphenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-ium-5-one Traditional Name: 1-(4-ethoxybenzyl)-4-(4-fluorobenzyl)-1,4-diazepan-1-ium-5-one Formula: C21H26FN2O2+ MolecularWeight: 357.441743

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=C(C=C1)C[NH+]2CCC(=O)N(CC2)CC3=CC=C(C=C3)F

Isomeric SMILES

CCOC1=CC=C(C=C1)C[NH+]2CCC(=O)N(CC2)CC3=CC=C(C=C3)F

InChI

InChI=1S/C21H25FN2O2/c1-2-26-20-9-5-17(6-10-20)15-23-12-11-21(25)24(14-13-23)16-18-3-7-19(22)8-4-18/h3-10H,2,11-16H2,1H3/p+1