ethyl 3-[7-iodanyl-2,5-bis(oxidanylidene)-1-phenyl-3H-1,4-benzodiazepin-4-yl]butanoate

Systemtic Name: ethyl 3-[7-iodanyl-2,5-bis(oxidanylidene)-1-phenyl-3H-1,4-benzodiazepin-4-yl]butanoate Openeye Name: ethyl 3-(7-iodo-2,5-dioxo-1-phenyl-3H-1,4-benzodiazepin-4-yl)butanoate CAS Name: 3-(7-iodo-2,5-dioxo-1-phenyl-3H-1,4-benzodiazepin-4-yl)butanoic acid ethyl ester IUPAC Name: ethyl 3-(7-iodo-2,5-dioxo-1-phenyl-3H-1,4-benzodiazepin-4-yl)butanoate Traditional Name: 3-(7-iodo-2,5-diketo-1-phenyl-3H-1,4-benzodiazepin-4-yl)butyric acid ethyl ester Formula: C21H21IN2O4 MolecularWeight: 492.30691

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CC(C)N1CC(=O)N(C2=C(C1=O)C=C(C=C2)I)C3=CC=CC=C3

Isomeric SMILES

CCOC(=O)CC(C)N1CC(=O)N(C2=C(C1=O)C=C(C=C2)I)C3=CC=CC=C3

InChI

InChI=1S/C21H21IN2O4/c1-3-28-20(26)11-14(2)23-13-19(25)24(16-7-5-4-6-8-16)18-10-9-15(22)12-17(18)21(23)27/h4-10,12,14H,3,11,13H2,1-2H3