(5S,7R)-3-[5-chloranyl-6-oxidanylidene-4-[(phenylmethyl)amino]pyridazin-1-yl]adamantane-1-carboxylate

Systemtic Name: (5S,7R)-3-[5-chloranyl-6-oxidanylidene-4-[(phenylmethyl)amino]pyridazin-1-yl]adamantane-1-carboxylate Openeye Name: (5S,7R)-3-[4-(benzylamino)-5-chloro-6-oxo-pyridazin-1-yl]adamantane-1-carboxylate CAS Name: (5S,7R)-3-[5-chloro-6-oxo-4-[(phenylmethyl)amino]-1-pyridazinyl]-1-adamantanecarboxylate IUPAC Name: (5S,7R)-3-[4-(benzylamino)-5-chloro-6-oxopyridazin-1-yl]adamantane-1-carboxylate Traditional Name: (5S,7R)-3-[4-(benzylamino)-5-chloro-6-keto-pyridazin-1-yl]adamantane-1-carboxylate Formula: C22H23ClN3O3- MolecularWeight: 412.88932

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3(CC1CC(C2)(C3)N4C(=O)C(=C(C=N4)NCC5=CC=CC=C5)Cl)C(=O)[O-]

Isomeric SMILES

C1[C@@H]2CC3(C[C@H]1CC(C2)(C3)N4C(=O)C(=C(C=N4)NCC5=CC=CC=C5)Cl)C(=O)[O-]

InChI

InChI=1S/C22H24ClN3O3/c23-18-17(24-11-14-4-2-1-3-5-14)12-25-26(19(18)27)22-9-15-6-16(10-22)8-21(7-15,13-22)20(28)29/h1-5,12,15-16,24H,6-11,13H2,(H,28,29)/p-1/t15-,16+,21?,22?