4-[[4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxidanylidene-butanoyl]piperazin-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 4-[[4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxidanylidene-butanoyl]piperazin-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[[4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-butanoyl]piperazin-1-yl]methyl]benzonitrile CAS Name: 4-[[4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,4-dioxobutyl]-1-piperazinyl]methyl]benzonitrile IUPAC Name: 4-[[4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoyl]piperazin-1-yl]methyl]benzonitrile Traditional Name: 4-[[4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-keto-butanoyl]piperazino]methyl]benzonitrile Formula: C25H27N3O4 MolecularWeight: 433.49958

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C=C(C=C2)C(=O)CCC(=O)N3CCN(CC3)CC4=CC=C(C=C4)C#N)OC1

Isomeric SMILES

C1COC2=C(C=C(C=C2)C(=O)CCC(=O)N3CCN(CC3)CC4=CC=C(C=C4)C#N)OC1

InChI

InChI=1S/C25H27N3O4/c26-17-19-2-4-20(5-3-19)18-27-10-12-28(13-11-27)25(30)9-7-22(29)21-6-8-23-24(16-21)32-15-1-14-31-23/h2-6,8,16H,1,7,9-15,18H2