1-ethyl-7,8-dimethoxy-5-[3-(2-phenylethynyl)phenyl]-3H-1,4-benzodiazepin-2-one

Systemtic Name: 1-ethyl-7,8-dimethoxy-5-[3-(2-phenylethynyl)phenyl]-3H-1,4-benzodiazepin-2-one Openeye Name: 1-ethyl-7,8-dimethoxy-5-[3-(2-phenylethynyl)phenyl]-3H-1,4-benzodiazepin-2-one CAS Name: 1-ethyl-7,8-dimethoxy-5-[3-(2-phenylethynyl)phenyl]-3H-1,4-benzodiazepin-2-one IUPAC Name: 1-ethyl-7,8-dimethoxy-5-[3-(2-phenylethynyl)phenyl]-3H-1,4-benzodiazepin-2-one Traditional Name: 1-ethyl-7,8-dimethoxy-5-[3-(2-phenylethynyl)phenyl]-3H-1,4-benzodiazepin-2-one Formula: C27H24N2O3 MolecularWeight: 424.49106

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=O)CN=C(C2=CC(=C(C=C21)OC)OC)C3=CC=CC(=C3)C#CC4=CC=CC=C4

Isomeric SMILES

CCN1C(=O)CN=C(C2=CC(=C(C=C21)OC)OC)C3=CC=CC(=C3)C#CC4=CC=CC=C4

InChI

InChI=1S/C27H24N2O3/c1-4-29-23-17-25(32-3)24(31-2)16-22(23)27(28-18-26(29)30)21-12-8-11-20(15-21)14-13-19-9-6-5-7-10-19/h5-12,15-17H,4,18H2,1-3H3