N-(5-chloranyl-2-methoxy-phenyl)-2-[4-(4-fluorophenyl)carbonyl-1,4-diazepan-1-ium-1-yl]ethanamide

Systemtic Name: N-(5-chloranyl-2-methoxy-phenyl)-2-[4-(4-fluorophenyl)carbonyl-1,4-diazepan-1-ium-1-yl]ethanamide Openeye Name: N-(5-chloro-2-methoxy-phenyl)-2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-ium-1-yl]acetamide CAS Name: N-(5-chloro-2-methoxyphenyl)-2-[4-[(4-fluorophenyl)-oxomethyl]-1,4-diazepan-1-ium-1-yl]acetamide IUPAC Name: N-(5-chloro-2-methoxyphenyl)-2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-ium-1-yl]acetamide Traditional Name: N-(5-chloro-2-methoxy-phenyl)-2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-ium-1-yl]acetamide Formula: C21H24ClFN3O3+ MolecularWeight: 420.884963

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)Cl)NC(=O)C[NH+]2CCCN(CC2)C(=O)C3=CC=C(C=C3)F

Isomeric SMILES

COC1=C(C=C(C=C1)Cl)NC(=O)C[NH+]2CCCN(CC2)C(=O)C3=CC=C(C=C3)F

InChI

InChI=1S/C21H23ClFN3O3/c1-29-19-8-5-16(22)13-18(19)24-20(27)14-25-9-2-10-26(12-11-25)21(28)15-3-6-17(23)7-4-15/h3-8,13H,2,9-12,14H2,1H3,(H,24,27)/p+1