(3-oxidanylidene-1H-2-benzofuran-1-yl) 3-methyl-8-oxidanylidene-4-phenyl-1,4,5-triazabicyclo[4.2.0]oct-2-ene-2-carboxylate

Systemtic Name: (3-oxidanylidene-1H-2-benzofuran-1-yl) 3-methyl-8-oxidanylidene-4-phenyl-1,4,5-triazabicyclo[4.2.0]oct-2-ene-2-carboxylate Openeye Name: (3-oxo-1H-isobenzofuran-1-yl) 3-methyl-8-oxo-4-phenyl-1,4,5-triazabicyclo[4.2.0]oct-2-ene-2-carboxylate CAS Name: 3-methyl-8-oxo-4-phenyl-1,4,5-triazabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (3-oxo-1H-isobenzofuran-1-yl) ester IUPAC Name: (3-oxo-1H-2-benzofuran-1-yl) 3-methyl-8-oxo-4-phenyl-1,4,5-triazabicyclo[4.2.0]oct-2-ene-2-carboxylate Traditional Name: 8-keto-3-methyl-4-phenyl-1,4,5-triazabicyclo[4.2.0]oct-2-ene-2-carboxylic acid phthalidyl ester Formula: C21H17N3O5 MolecularWeight: 391.37678

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(N2C(CC2=O)NN1C3=CC=CC=C3)C(=O)OC4C5=CC=CC=C5C(=O)O4

Isomeric SMILES

CC1=C(N2C(CC2=O)NN1C3=CC=CC=C3)C(=O)OC4C5=CC=CC=C5C(=O)O4

InChI

InChI=1S/C21H17N3O5/c1-12-18(20(27)29-21-15-10-6-5-9-14(15)19(26)28-21)23-16(11-17(23)25)22-24(12)13-7-3-2-4-8-13/h2-10,16,21-22H,11H2,1H3