[(2R)-1-(azepan-1-yl)-1-oxidanylidene-propan-2-yl] 3-(2-methylpropyl)-4-oxidanylidene-phthalazine-1-carboxylate

Systemtic Name: [(2R)-1-(azepan-1-yl)-1-oxidanylidene-propan-2-yl] 3-(2-methylpropyl)-4-oxidanylidene-phthalazine-1-carboxylate Openeye Name: [(1R)-2-(azepan-1-yl)-1-methyl-2-oxo-ethyl] 3-isobutyl-4-oxo-phthalazine-1-carboxylate CAS Name: 3-(2-methylpropyl)-4-oxo-1-phthalazinecarboxylic acid [(2R)-1-(1-azepanyl)-1-oxopropan-2-yl] ester IUPAC Name: [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate Traditional Name: 3-isobutyl-4-keto-phthalazine-1-carboxylic acid [(1R)-2-(azepan-1-yl)-2-keto-1-methyl-ethyl] ester Formula: C22H29N3O4 MolecularWeight: 399.48336

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN1C(=O)C2=CC=CC=C2C(=N1)C(=O)OC(C)C(=O)N3CCCCCC3

Isomeric SMILES

C[C@H](C(=O)N1CCCCCC1)OC(=O)C2=NN(C(=O)C3=CC=CC=C32)CC(C)C

InChI

InChI=1S/C22H29N3O4/c1-15(2)14-25-21(27)18-11-7-6-10-17(18)19(23-25)22(28)29-16(3)20(26)24-12-8-4-5-9-13-24/h6-7,10-11,15-16H,4-5,8-9,12-14H2,1-3H3/t16-/m1/s1