ethyl (3R)-3-[1-tert-butyl-9-chloranyl-7-[2-(4-cyanophenyl)ethynyl]-2,5-bis(oxidanylidene)-3H-1,4-benzodiazepin-4-yl]butanoate

Systemtic Name: ethyl (3R)-3-[1-tert-butyl-9-chloranyl-7-[2-(4-cyanophenyl)ethynyl]-2,5-bis(oxidanylidene)-3H-1,4-benzodiazepin-4-yl]butanoate Openeye Name: ethyl (3R)-3-[1-tert-butyl-9-chloro-7-[2-(4-cyanophenyl)ethynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoate CAS Name: (3R)-3-[1-tert-butyl-9-chloro-7-[2-(4-cyanophenyl)ethynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid ethyl ester IUPAC Name: ethyl (3R)-3-[1-tert-butyl-9-chloro-7-[2-(4-cyanophenyl)ethynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoate Traditional Name: (3R)-3-[1-tert-butyl-9-chloro-7-[2-(4-cyanophenyl)ethynyl]-2,5-diketo-3H-1,4-benzodiazepin-4-yl]butyric acid ethyl ester Formula: C28H28ClN3O4 MolecularWeight: 505.99262

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CC(C)N1CC(=O)N(C2=C(C1=O)C=C(C=C2Cl)C#CC3=CC=C(C=C3)C#N)C(C)(C)C

Isomeric SMILES

CCOC(=O)C[C@@H](C)N1CC(=O)N(C2=C(C1=O)C=C(C=C2Cl)C#CC3=CC=C(C=C3)C#N)C(C)(C)C

InChI

InChI=1S/C28H28ClN3O4/c1-6-36-25(34)13-18(2)31-17-24(33)32(28(3,4)5)26-22(27(31)35)14-21(15-23(26)29)12-9-19-7-10-20(16-30)11-8-19/h7-8,10-11,14-15,18H,6,13,17H2,1-5H3/t18-/m1/s1