3-[7-(4-methylpiperazin-1-yl)-2-oxidanylidene-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzenecarbonitrile

Systemtic Name: 3-[7-(4-methylpiperazin-1-yl)-2-oxidanylidene-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzenecarbonitrile Openeye Name: 3-[7-(4-methylpiperazin-1-yl)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile CAS Name: 3-[7-(4-methyl-1-piperazinyl)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile IUPAC Name: 3-[7-(4-methylpiperazin-1-yl)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile Traditional Name: 3-[2-keto-7-(4-methylpiperazino)-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile Formula: C29H25N5O MolecularWeight: 459.5417

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCN(CC1)C2=CC3=C(C=C2C#CC4=CC=CC=C4)NC(=O)CC(=N3)C5=CC=CC(=C5)C#N

Isomeric SMILES

CN1CCN(CC1)C2=CC3=C(C=C2C#CC4=CC=CC=C4)NC(=O)CC(=N3)C5=CC=CC(=C5)C#N

InChI

InChI=1S/C29H25N5O/c1-33-12-14-34(15-13-33)28-18-27-26(17-24(28)11-10-21-6-3-2-4-7-21)32-29(35)19-25(31-27)23-9-5-8-22(16-23)20-30/h2-9,16-18H,12-15,19H2,1H3,(H,32,35)