2-(but-3-yn-2-ylamino)-5-(cyclohexen-1-yl)-3H-1,4-benzodiazepine-7-carbonitrile

Systemtic Name: 2-(but-3-yn-2-ylamino)-5-(cyclohexen-1-yl)-3H-1,4-benzodiazepine-7-carbonitrile Openeye Name: 5-(cyclohexen-1-yl)-2-(1-methylprop-2-ynylamino)-3H-1,4-benzodiazepine-7-carbonitrile CAS Name: 2-(but-3-yn-2-ylamino)-5-(1-cyclohexenyl)-3H-1,4-benzodiazepine-7-carbonitrile IUPAC Name: 2-(but-3-yn-2-ylamino)-5-(cyclohexen-1-yl)-3H-1,4-benzodiazepine-7-carbonitrile Traditional Name: 5-(cyclohexen-1-yl)-2-(1-methylprop-2-ynylamino)-3H-1,4-benzodiazepine-7-carbonitrile Formula: C20H20N4 MolecularWeight: 316.3996

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Descriptors Computed from Structure

Canonical SMILES:

CC(C#C)NC1=NC2=C(C=C(C=C2)C#N)C(=NC1)C3=CCCCC3

Isomeric SMILES

CC(C#C)NC1=NC2=C(C=C(C=C2)C#N)C(=NC1)C3=CCCCC3

InChI

InChI=1S/C20H20N4/c1-3-14(2)23-19-13-22-20(16-7-5-4-6-8-16)17-11-15(12-21)9-10-18(17)24-19/h1,7,9-11,14H,4-6,8,13H2,2H3,(H,23,24)