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

Systemtic Name: 3-[7-(hydroxymethyl)-2-oxidanylidene-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzenecarbonitrile Openeye Name: 3-[7-(hydroxymethyl)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile CAS Name: 3-[7-(hydroxymethyl)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile IUPAC Name: 3-[7-(hydroxymethyl)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile Traditional Name: 3-[2-keto-7-methylol-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile Formula: C25H17N3O2 MolecularWeight: 391.42138

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H17N3O2/c26-15-18-7-4-8-20(11-18)22-14-25(30)28-24-12-19(21(16-29)13-23(24)27-22)10-9-17-5-2-1-3-6-17/h1-8,11-13,29H,14,16H2,(H,28,30)