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

Systemtic Name: (5S,7R)-3-[4-[(4-bromophenyl)amino]-5-chloranyl-6-oxidanylidene-pyridazin-1-yl]adamantane-1-carboxylate Openeye Name: (5S,7R)-3-[4-(4-bromoanilino)-5-chloro-6-oxo-pyridazin-1-yl]adamantane-1-carboxylate CAS Name: (5S,7R)-3-[4-(4-bromoanilino)-5-chloro-6-oxo-1-pyridazinyl]-1-adamantanecarboxylate IUPAC Name: (5S,7R)-3-[4-(4-bromoanilino)-5-chloro-6-oxopyridazin-1-yl]adamantane-1-carboxylate Traditional Name: (5S,7R)-3-[4-(4-bromoanilino)-5-chloro-6-keto-pyridazin-1-yl]adamantane-1-carboxylate Formula: C21H20BrClN3O3- MolecularWeight: 477.7588

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3(CC1CC(C2)(C3)N4C(=O)C(=C(C=N4)NC5=CC=C(C=C5)Br)Cl)C(=O)[O-]

Isomeric SMILES

C1[C@@H]2CC3(C[C@H]1CC(C2)(C3)N4C(=O)C(=C(C=N4)NC5=CC=C(C=C5)Br)Cl)C(=O)[O-]

InChI

InChI=1S/C21H21BrClN3O3/c22-14-1-3-15(4-2-14)25-16-10-24-26(18(27)17(16)23)21-8-12-5-13(9-21)7-20(6-12,11-21)19(28)29/h1-4,10,12-13,25H,5-9,11H2,(H,28,29)/p-1/t12-,13+,20?,21?