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

Systemtic Name: 1-chloranyl-11-ethoxy-8-iodanyl-5-methyl-6-(phenylmethyl)-10H-pyrimido[4,5-b][1,4]benzodiazocine Openeye Name: 6-benzyl-1-chloro-11-ethoxy-8-iodo-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine CAS Name: 1-chloro-11-ethoxy-8-iodo-5-methyl-6-(phenylmethyl)-10H-pyrimido[4,5-b][1,4]benzodiazocine IUPAC Name: 6-benzyl-1-chloro-11-ethoxy-8-iodo-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine Traditional Name: 6-benzyl-1-chloro-11-ethoxy-8-iodo-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine Formula: C22H20ClIN4O MolecularWeight: 518.77787

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=NC2=C(N=CN=C2Cl)N(C3=C(C=C(C=C3C1)I)CC4=CC=CC=C4)C

Isomeric SMILES

CCOC1=NC2=C(N=CN=C2Cl)N(C3=C(C=C(C=C3C1)I)CC4=CC=CC=C4)C

InChI

InChI=1S/C22H20ClIN4O/c1-3-29-18-12-16-11-17(24)10-15(9-14-7-5-4-6-8-14)20(16)28(2)22-19(27-18)21(23)25-13-26-22/h4-8,10-11,13H,3,9,12H2,1-2H3