4-(1-benzofuran-2-ylmethyl)-7-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium

Systemtic Name: 4-(1-benzofuran-2-ylmethyl)-7-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Openeye Name: 4-(benzofuran-2-ylmethyl)-7-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium CAS Name: 4-(2-benzofuranylmethyl)-7-[[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium IUPAC Name: 4-(1-benzofuran-2-ylmethyl)-7-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Traditional Name: 4-(benzofuran-2-ylmethyl)-7-[[4-(2-pyrimidyl)piperazin-1-ium-1-yl]methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Formula: C27H31N5O2+2 MolecularWeight: 457.56734

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCC[NH+](C3)CC4=CC5=CC=CC=C5O4)C6=NC=CC=N6

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCC[NH+](C3)CC4=CC5=CC=CC=C5O4)C6=NC=CC=N6

InChI

InChI=1S/C27H29N5O2/c1-2-5-26-22(4-1)17-24(34-26)20-31-14-15-33-25-7-6-21(16-23(25)19-31)18-30-10-12-32(13-11-30)27-28-8-3-9-29-27/h1-9,16-17H,10-15,18-20H2/p+2