2-[1-(3,3-dimethyl-2-oxidanylidene-butyl)-2-oxidanylidene-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]ethanoic acid

Systemtic Name: 2-[1-(3,3-dimethyl-2-oxidanylidene-butyl)-2-oxidanylidene-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]ethanoic acid Openeye Name: 2-[1-(3,3-dimethyl-2-oxo-butyl)-2-oxo-5-(2-pyridyl)-1,3,4-benzotriazepin-3-yl]acetic acid CAS Name: 2-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-(2-pyridinyl)-1,3,4-benzotriazepin-3-yl]acetic acid IUPAC Name: 2-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]acetic acid Traditional Name: 2-[2-keto-1-(2-keto-3,3-dimethyl-butyl)-5-(2-pyridyl)-1,3,4-benzotriazepin-3-yl]acetic acid Formula: C21H22N4O4 MolecularWeight: 394.42378

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C(=O)CN1C2=CC=CC=C2C(=NN(C1=O)CC(=O)O)C3=CC=CC=N3

Isomeric SMILES

CC(C)(C)C(=O)CN1C2=CC=CC=C2C(=NN(C1=O)CC(=O)O)C3=CC=CC=N3

InChI

InChI=1S/C21H22N4O4/c1-21(2,3)17(26)12-24-16-10-5-4-8-14(16)19(15-9-6-7-11-22-15)23-25(20(24)29)13-18(27)28/h4-11H,12-13H2,1-3H3,(H,27,28)