3-[9-(2-azanylethynyl)-7,8-dimethoxy-1-methyl-2-oxidanylidene-3H-1,4-benzodiazepin-5-yl]benzenecarbonitrile

Systemtic Name: 3-[9-(2-azanylethynyl)-7,8-dimethoxy-1-methyl-2-oxidanylidene-3H-1,4-benzodiazepin-5-yl]benzenecarbonitrile Openeye Name: 3-[9-(2-aminoethynyl)-7,8-dimethoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzonitrile CAS Name: 3-[9-(2-aminoethynyl)-7,8-dimethoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzonitrile IUPAC Name: 3-[9-(2-aminoethynyl)-7,8-dimethoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzonitrile Traditional Name: 3-[9-(2-aminoethynyl)-2-keto-7,8-dimethoxy-1-methyl-3H-1,4-benzodiazepin-5-yl]benzonitrile Formula: C21H18N4O3 MolecularWeight: 374.39262

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=O)CN=C(C2=CC(=C(C(=C21)C#CN)OC)OC)C3=CC=CC(=C3)C#N

Isomeric SMILES

CN1C(=O)CN=C(C2=CC(=C(C(=C21)C#CN)OC)OC)C3=CC=CC(=C3)C#N

InChI

InChI=1S/C21H18N4O3/c1-25-18(26)12-24-19(14-6-4-5-13(9-14)11-23)16-10-17(27-2)21(28-3)15(7-8-22)20(16)25/h4-6,9-10H,12,22H2,1-3H3