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

Systemtic Name: 2-(cyclohexen-1-yl)-1-[7-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone Openeye Name: 2-(cyclohexen-1-yl)-1-[7-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone CAS Name: 2-(1-cyclohexenyl)-1-[7-[[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone IUPAC Name: 2-(cyclohexen-1-yl)-1-[7-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone Traditional Name: 2-(cyclohexen-1-yl)-1-[7-[[4-(2-pyrimidyl)piperazin-1-ium-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone Formula: C26H34N5O2+ MolecularWeight: 448.58046

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CCC(=CC1)CC(=O)N2CCOC3=C(C2)C=C(C=C3)C[NH+]4CCN(CC4)C5=NC=CC=N5

Isomeric SMILES

C1CCC(=CC1)CC(=O)N2CCOC3=C(C2)C=C(C=C3)C[NH+]4CCN(CC4)C5=NC=CC=N5

InChI

InChI=1S/C26H33N5O2/c32-25(18-21-5-2-1-3-6-21)31-15-16-33-24-8-7-22(17-23(24)20-31)19-29-11-13-30(14-12-29)26-27-9-4-10-28-26/h4-5,7-10,17H,1-3,6,11-16,18-20H2/p+1