4-(3-cyanophenyl)-2-oxidanylidene-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepine-7-carboxylic acid

Systemtic Name: 4-(3-cyanophenyl)-2-oxidanylidene-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepine-7-carboxylic acid Openeye Name: 4-(3-cyanophenyl)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepine-7-carboxylic acid CAS Name: 4-(3-cyanophenyl)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepine-7-carboxylic acid IUPAC Name: 4-(3-cyanophenyl)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepine-7-carboxylic acid Traditional Name: 4-(3-cyanophenyl)-2-keto-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepine-7-carboxylic acid Formula: C25H15N3O3 MolecularWeight: 405.4049

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H15N3O3/c26-15-17-7-4-8-19(11-17)21-14-24(29)28-22-12-18(10-9-16-5-2-1-3-6-16)20(25(30)31)13-23(22)27-21/h1-8,11-13H,14H2,(H,28,29)(H,30,31)