[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxidanylidene-propan-2-yl] 4-oxidanylidene-3-propan-2-yl-phthalazine-1-carboxylate

Systemtic Name: [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxidanylidene-propan-2-yl] 4-oxidanylidene-3-propan-2-yl-phthalazine-1-carboxylate Openeye Name: [(1S)-2-(1,3-benzodioxol-5-ylamino)-1-methyl-2-oxo-ethyl] 3-isopropyl-4-oxo-phthalazine-1-carboxylate CAS Name: 4-oxo-3-propan-2-yl-1-phthalazinecarboxylic acid [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate Traditional Name: 3-isopropyl-4-keto-phthalazine-1-carboxylic acid [(1S)-2-(1,3-benzodioxol-5-ylamino)-2-keto-1-methyl-ethyl] ester Formula: C22H21N3O6 MolecularWeight: 423.41864

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)N1C(=O)C2=CC=CC=C2C(=N1)C(=O)OC(C)C(=O)NC3=CC4=C(C=C3)OCO4

Isomeric SMILES

C[C@@H](C(=O)NC1=CC2=C(C=C1)OCO2)OC(=O)C3=NN(C(=O)C4=CC=CC=C43)C(C)C

InChI

InChI=1S/C22H21N3O6/c1-12(2)25-21(27)16-7-5-4-6-15(16)19(24-25)22(28)31-13(3)20(26)23-14-8-9-17-18(10-14)30-11-29-17/h4-10,12-13H,11H2,1-3H3,(H,23,26)/t13-/m0/s1