[3-(cyanomethyl)-4-oxidanylidene-quinazolin-2-yl]methyl (5S,7R)-3-chloranyladamantane-1-carboxylate

Systemtic Name: [3-(cyanomethyl)-4-oxidanylidene-quinazolin-2-yl]methyl (5S,7R)-3-chloranyladamantane-1-carboxylate Openeye Name: [3-(cyanomethyl)-4-oxo-quinazolin-2-yl]methyl (5S,7R)-3-chloroadamantane-1-carboxylate CAS Name: (5S,7R)-3-chloro-1-adamantanecarboxylic acid [3-(cyanomethyl)-4-oxo-2-quinazolinyl]methyl ester IUPAC Name: [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (5S,7R)-3-chloroadamantane-1-carboxylate Traditional Name: (5S,7R)-3-chloroadamantane-1-carboxylic acid [3-(cyanomethyl)-4-keto-quinazolin-2-yl]methyl ester Formula: C22H22ClN3O3 MolecularWeight: 411.88138

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3(CC1CC(C2)(C3)Cl)C(=O)OCC4=NC5=CC=CC=C5C(=O)N4CC#N

Isomeric SMILES

C1[C@@H]2CC3(C[C@H]1CC(C2)(C3)Cl)C(=O)OCC4=NC5=CC=CC=C5C(=O)N4CC#N

InChI

InChI=1S/C22H22ClN3O3/c23-22-10-14-7-15(11-22)9-21(8-14,13-22)20(28)29-12-18-25-17-4-2-1-3-16(17)19(27)26(18)6-5-24/h1-4,14-15H,6-13H2/t14-,15+,21?,22?