1-[7-[[4-(pyridin-2-ylmethyl)piperazin-4-ium-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-thiophen-2-yl-ethanone

Systemtic Name: 1-[7-[[4-(pyridin-2-ylmethyl)piperazin-4-ium-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-thiophen-2-yl-ethanone Openeye Name: 1-[7-[[4-(2-pyridylmethyl)piperazin-4-ium-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(2-thienyl)ethanone CAS Name: 1-[7-[[4-(2-pyridinylmethyl)-1-piperazin-4-iumyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-thiophen-2-ylethanone IUPAC Name: 1-[7-[[4-(pyridin-2-ylmethyl)piperazin-4-ium-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-thiophen-2-ylethanone Traditional Name: 1-[7-[[4-(2-pyridylmethyl)piperazin-4-ium-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(2-thienyl)ethanone Formula: C26H31N4O2S+ MolecularWeight: 463.61494

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=CC=N2)CC3=CC4=C(C=C3)OCCN(C4)C(=O)CC5=CC=CS5

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=CC=N2)CC3=CC4=C(C=C3)OCCN(C4)C(=O)CC5=CC=CS5

InChI

InChI=1S/C26H30N4O2S/c31-26(17-24-5-3-15-33-24)30-13-14-32-25-7-6-21(16-22(25)19-30)18-28-9-11-29(12-10-28)20-23-4-1-2-8-27-23/h1-8,15-16H,9-14,17-20H2/p+1