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

Systemtic Name: [7-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-2-yl-methanone Openeye Name: [7-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-thienyl)methanone CAS Name: [7-[[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-2-ylmethanone IUPAC Name: [7-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-2-ylmethanone Traditional Name: [7-[[4-(2-pyrimidyl)piperazin-1-ium-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-thienyl)methanone Formula: C23H26N5O2S+ MolecularWeight: 436.54984

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCCN(C3)C(=O)C4=CC=CS4)C5=NC=CC=N5

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCCN(C3)C(=O)C4=CC=CS4)C5=NC=CC=N5

InChI

InChI=1S/C23H25N5O2S/c29-22(21-3-1-14-31-21)28-12-13-30-20-5-4-18(15-19(20)17-28)16-26-8-10-27(11-9-26)23-24-6-2-7-25-23/h1-7,14-15H,8-13,16-17H2/p+1