tert-butyl 4-(4-ethynylisoquinolin-5-yl)-1,4-diazepane-1-carboxylate

Systemtic Name: tert-butyl 4-(4-ethynylisoquinolin-5-yl)-1,4-diazepane-1-carboxylate Openeye Name: tert-butyl 4-(4-ethynyl-5-isoquinolyl)-1,4-diazepane-1-carboxylate CAS Name: 4-(4-ethynyl-5-isoquinolinyl)-1,4-diazepane-1-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-(4-ethynylisoquinolin-5-yl)-1,4-diazepane-1-carboxylate Traditional Name: 4-(4-ethynyl-5-isoquinolyl)-1,4-diazepane-1-carboxylic acid tert-butyl ester Formula: C21H25N3O2 MolecularWeight: 351.4421

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCCN(CC1)C2=CC=CC3=C2C(=CN=C3)C#C

Isomeric SMILES

CC(C)(C)OC(=O)N1CCCN(CC1)C2=CC=CC3=C2C(=CN=C3)C#C

InChI

InChI=1S/C21H25N3O2/c1-5-16-14-22-15-17-8-6-9-18(19(16)17)23-10-7-11-24(13-12-23)20(25)26-21(2,3)4/h1,6,8-9,14-15H,7,10-13H2,2-4H3