2-[[4-(3-imidazol-1-ylphenyl)-2-oxidanylidene-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-7-yl]oxy]ethanenitrile

Systemtic Name: 2-[[4-(3-imidazol-1-ylphenyl)-2-oxidanylidene-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-7-yl]oxy]ethanenitrile Openeye Name: 2-[[4-(3-imidazol-1-ylphenyl)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-7-yl]oxy]acetonitrile CAS Name: 2-[[4-[3-(1-imidazolyl)phenyl]-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-7-yl]oxy]acetonitrile IUPAC Name: 2-[[4-(3-imidazol-1-ylphenyl)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-7-yl]oxy]acetonitrile Traditional Name: 2-[[4-(3-imidazol-1-ylphenyl)-2-keto-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-7-yl]oxy]acetonitrile Formula: C28H19N5O2 MolecularWeight: 457.48276

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Descriptors Computed from Structure

Canonical SMILES:

C1C(=NC2=C(C=C(C(=C2)OCC#N)C#CC3=CC=CC=C3)NC1=O)C4=CC(=CC=C4)N5C=CN=C5

Isomeric SMILES

C1C(=NC2=C(C=C(C(=C2)OCC#N)C#CC3=CC=CC=C3)NC1=O)C4=CC(=CC=C4)N5C=CN=C5

InChI

InChI=1S/C28H19N5O2/c29-11-14-35-27-17-26-25(16-22(27)10-9-20-5-2-1-3-6-20)32-28(34)18-24(31-26)21-7-4-8-23(15-21)33-13-12-30-19-33/h1-8,12-13,15-17,19H,14,18H2,(H,32,34)