1-[(2-fluoranyl-4-methoxy-phenyl)methyl]-4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-ium-5-one

Systemtic Name: 1-[(2-fluoranyl-4-methoxy-phenyl)methyl]-4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-ium-5-one Openeye Name: 1-[(2-fluoro-4-methoxy-phenyl)methyl]-4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-ium-5-one CAS Name: 1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-ium-5-one IUPAC Name: 1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-ium-5-one Traditional Name: 4-(3-fluorobenzyl)-1-(2-fluoro-4-methoxy-benzyl)-1,4-diazepan-1-ium-5-one Formula: C20H23F2N2O2+ MolecularWeight: 361.405626

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=C(C=C1)C[NH+]2CCC(=O)N(CC2)CC3=CC(=CC=C3)F)F

Isomeric SMILES

COC1=CC(=C(C=C1)C[NH+]2CCC(=O)N(CC2)CC3=CC(=CC=C3)F)F

InChI

InChI=1S/C20H22F2N2O2/c1-26-18-6-5-16(19(22)12-18)14-23-8-7-20(25)24(10-9-23)13-15-3-2-4-17(21)11-15/h2-6,11-12H,7-10,13-14H2,1H3/p+1