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

Systemtic Name: 1-[7-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-thiophen-3-yl-ethanone Openeye Name: 1-[7-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3-thienyl)ethanone CAS Name: 1-[7-[[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3-thiophenyl)ethanone IUPAC Name: 1-[7-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-thiophen-3-ylethanone Traditional Name: 1-[7-[[4-(2-pyrimidyl)piperazin-1-ium-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3-thienyl)ethanone Formula: C24H28N5O2S+ MolecularWeight: 450.57642

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCCN(C3)C(=O)CC4=CSC=C4)C5=NC=CC=N5

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCCN(C3)C(=O)CC4=CSC=C4)C5=NC=CC=N5

InChI

InChI=1S/C24H27N5O2S/c30-23(15-20-4-13-32-18-20)29-11-12-31-22-3-2-19(14-21(22)17-29)16-27-7-9-28(10-8-27)24-25-5-1-6-26-24/h1-6,13-14,18H,7-12,15-17H2/p+1