(6-bromanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-oxidanylidene-3-propan-2-yl-phthalazine-1-carboxylate

Systemtic Name: (6-bromanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-oxidanylidene-3-propan-2-yl-phthalazine-1-carboxylate Openeye Name: (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-isopropyl-4-oxo-phthalazine-1-carboxylate CAS Name: 4-oxo-3-propan-2-yl-1-phthalazinecarboxylic acid (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl ester IUPAC Name: (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate Traditional Name: 3-isopropyl-4-keto-phthalazine-1-carboxylic acid (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl ester Formula: C21H19BrN2O5 MolecularWeight: 459.28996

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)N1C(=O)C2=CC=CC=C2C(=N1)C(=O)OCC3=CC4=C(C=C3Br)OCCO4

Isomeric SMILES

CC(C)N1C(=O)C2=CC=CC=C2C(=N1)C(=O)OCC3=CC4=C(C=C3Br)OCCO4

InChI

InChI=1S/C21H19BrN2O5/c1-12(2)24-20(25)15-6-4-3-5-14(15)19(23-24)21(26)29-11-13-9-17-18(10-16(13)22)28-8-7-27-17/h3-6,9-10,12H,7-8,11H2,1-2H3