ethyl 6-azanyl-5,5,7-tricyano-8-(3-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate

Systemtic Name: ethyl 6-azanyl-5,5,7-tricyano-8-(3-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate Openeye Name: ethyl 6-amino-5,5,7-tricyano-8-(3-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate CAS Name: 6-amino-5,5,7-tricyano-8-(3-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylic acid ethyl ester IUPAC Name: ethyl 6-amino-5,5,7-tricyano-8-(3-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate Traditional Name: 6-amino-5,5,7-tricyano-8-(3-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylic acid ethyl ester Formula: C21H18FN5O2 MolecularWeight: 391.398323

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CC=C2C(C1)C(C(=C(C2(C#N)C#N)N)C#N)C3=CC(=CC=C3)F

Isomeric SMILES

CCOC(=O)N1CC=C2C(C1)C(C(=C(C2(C#N)C#N)N)C#N)C3=CC(=CC=C3)F

InChI

InChI=1S/C21H18FN5O2/c1-2-29-20(28)27-7-6-17-16(10-27)18(13-4-3-5-14(22)8-13)15(9-23)19(26)21(17,11-24)12-25/h3-6,8,16,18H,2,7,10,26H2,1H3