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

Systemtic Name: [7-[(4-phenylpiperazin-1-ium-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-3-yl-methanone Openeye Name: [7-[(4-phenylpiperazin-1-ium-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-thienyl)methanone CAS Name: [7-[(4-phenyl-1-piperazin-1-iumyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-thiophenyl)methanone IUPAC Name: [7-[(4-phenylpiperazin-1-ium-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-3-ylmethanone Traditional Name: [7-[(4-phenylpiperazin-1-ium-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-thienyl)methanone Formula: C25H28N3O2S+ MolecularWeight: 434.57372

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H27N3O2S/c29-25(21-8-15-31-19-21)28-13-14-30-24-7-6-20(16-22(24)18-28)17-26-9-11-27(12-10-26)23-4-2-1-3-5-23/h1-8,15-16,19H,9-14,17-18H2/p+1