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

Systemtic Name: 1-[7-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-thiophen-2-yl-butan-1-one Openeye Name: 1-[7-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-(2-thienyl)butan-1-one CAS Name: 1-[7-[[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-thiophen-2-yl-1-butanone IUPAC Name: 1-[7-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-thiophen-2-ylbutan-1-one Traditional Name: 1-[7-[[4-(2-pyrimidyl)piperazin-1-ium-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-(2-thienyl)butan-1-one Formula: C26H32N5O2S+ MolecularWeight: 478.62958

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCCN(C3)C(=O)CCCC4=CC=CS4)C5=NC=CC=N5

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCCN(C3)C(=O)CCCC4=CC=CS4)C5=NC=CC=N5

InChI

InChI=1S/C26H31N5O2S/c32-25(6-1-4-23-5-2-17-34-23)31-15-16-33-24-8-7-21(18-22(24)20-31)19-29-11-13-30(14-12-29)26-27-9-3-10-28-26/h2-3,5,7-10,17-18H,1,4,6,11-16,19-20H2/p+1