3-[5-chloranyl-4-[(4-fluorophenyl)amino]-6-oxidanylidene-pyridazin-1-yl]adamantane-1-carboxylic acid

Systemtic Name: 3-[5-chloranyl-4-[(4-fluorophenyl)amino]-6-oxidanylidene-pyridazin-1-yl]adamantane-1-carboxylic acid Openeye Name: 3-[5-chloro-4-(4-fluoroanilino)-6-oxo-pyridazin-1-yl]adamantane-1-carboxylic acid CAS Name: 3-[5-chloro-4-(4-fluoroanilino)-6-oxo-1-pyridazinyl]-1-adamantanecarboxylic acid IUPAC Name: 3-[5-chloro-4-(4-fluoroanilino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid Traditional Name: 3-[5-chloro-4-(4-fluoroanilino)-6-keto-pyridazin-1-yl]adamantane-1-carboxylic acid Formula: C21H21ClFN3O3 MolecularWeight: 417.861143

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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)F)Cl)C(=O)O

Isomeric SMILES

C1C2CC3(CC1CC(C2)(C3)N4C(=O)C(=C(C=N4)NC5=CC=C(C=C5)F)Cl)C(=O)O

InChI

InChI=1S/C21H21ClFN3O3/c22-17-16(25-15-3-1-14(23)2-4-15)10-24-26(18(17)27)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)