1-chloranyl-8-methoxy-5-methyl-6-methylsulfanyl-11-(phenylmethyl)-10H-pyrimido[4,5-b][1,4]benzodiazocine

Systemtic Name: 1-chloranyl-8-methoxy-5-methyl-6-methylsulfanyl-11-(phenylmethyl)-10H-pyrimido[4,5-b][1,4]benzodiazocine Openeye Name: 11-benzyl-1-chloro-8-methoxy-5-methyl-6-methylsulfanyl-10H-pyrimido[4,5-b][1,4]benzodiazocine CAS Name: 1-chloro-8-methoxy-5-methyl-6-(methylthio)-11-(phenylmethyl)-10H-pyrimido[4,5-b][1,4]benzodiazocine IUPAC Name: 11-benzyl-1-chloro-8-methoxy-5-methyl-6-methylsulfanyl-10H-pyrimido[4,5-b][1,4]benzodiazocine Traditional Name: 11-benzyl-1-chloro-8-methoxy-5-methyl-6-(methylthio)-10H-pyrimido[4,5-b][1,4]benzodiazocine Formula: C22H21ClN4OS MolecularWeight: 424.94634

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C=C(C=C2CC(=NC3=C1N=CN=C3Cl)CC4=CC=CC=C4)OC)SC

Isomeric SMILES

CN1C2=C(C=C(C=C2CC(=NC3=C1N=CN=C3Cl)CC4=CC=CC=C4)OC)SC

InChI

InChI=1S/C22H21ClN4OS/c1-27-20-15(11-17(28-2)12-18(20)29-3)10-16(9-14-7-5-4-6-8-14)26-19-21(23)24-13-25-22(19)27/h4-8,11-13H,9-10H2,1-3H3