1-[4-[[4-(3-ethynylphenyl)carbonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-4-ium-1-yl]ethanone

Systemtic Name: 1-[4-[[4-(3-ethynylphenyl)carbonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-4-ium-1-yl]ethanone Openeye Name: 1-[4-[[4-(3-ethynylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-4-ium-1-yl]ethanone CAS Name: 1-[4-[[4-[(3-ethynylphenyl)-oxomethyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-1-piperazin-4-iumyl]ethanone IUPAC Name: 1-[4-[[4-(3-ethynylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-4-ium-1-yl]ethanone Traditional Name: 1-[4-[[4-(3-ethynylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-4-ium-1-yl]ethanone Formula: C25H28N3O3+ MolecularWeight: 418.50812

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)N1CC[NH+](CC1)CC2=CC3=C(C=C2)OCCN(C3)C(=O)C4=CC=CC(=C4)C#C

Isomeric SMILES

CC(=O)N1CC[NH+](CC1)CC2=CC3=C(C=C2)OCCN(C3)C(=O)C4=CC=CC(=C4)C#C

InChI

InChI=1S/C25H27N3O3/c1-3-20-5-4-6-22(15-20)25(30)28-13-14-31-24-8-7-21(16-23(24)18-28)17-26-9-11-27(12-10-26)19(2)29/h1,4-8,15-16H,9-14,17-18H2,2H3/p+1