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

Systemtic Name: 2-[4-(3-imidazol-1-ylphenyl)-2-oxidanylidene-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-7-yl]ethanenitrile Openeye Name: 2-[4-(3-imidazol-1-ylphenyl)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-7-yl]acetonitrile CAS Name: 2-[4-[3-(1-imidazolyl)phenyl]-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-7-yl]acetonitrile IUPAC Name: 2-[4-(3-imidazol-1-ylphenyl)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-7-yl]acetonitrile Traditional Name: 2-[4-(3-imidazol-1-ylphenyl)-2-keto-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-7-yl]acetonitrile Formula: C28H19N5O MolecularWeight: 441.48336

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C28H19N5O/c29-12-11-22-17-26-27(16-21(22)10-9-20-5-2-1-3-6-20)32-28(34)18-25(31-26)23-7-4-8-24(15-23)33-14-13-30-19-33/h1-8,13-17,19H,11,18H2,(H,32,34)