(3S)-1-(4-fluorophenyl)carbonyl-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]azepan-2-one

Systemtic Name: (3S)-1-(4-fluorophenyl)carbonyl-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]azepan-2-one Openeye Name: (3S)-1-(4-fluorobenzoyl)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]azepan-2-one CAS Name: (3S)-1-[(4-fluorophenyl)-oxomethyl]-3-[4-(2-methoxyphenyl)-1-piperazin-1-iumyl]-2-azepanone IUPAC Name: (3S)-1-(4-fluorobenzoyl)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]azepan-2-one Traditional Name: (3S)-1-(4-fluorobenzoyl)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]azepan-2-one Formula: C24H29FN3O3+ MolecularWeight: 426.503763

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC=C1N2CC[NH+](CC2)C3CCCCN(C3=O)C(=O)C4=CC=C(C=C4)F

Isomeric SMILES

COC1=CC=CC=C1N2CC[NH+](CC2)[C@H]3CCCCN(C3=O)C(=O)C4=CC=C(C=C4)F

InChI

InChI=1S/C24H28FN3O3/c1-31-22-8-3-2-6-20(22)26-14-16-27(17-15-26)21-7-4-5-13-28(24(21)30)23(29)18-9-11-19(25)12-10-18/h2-3,6,8-12,21H,4-5,7,13-17H2,1H3/p+1/t21-/m0/s1