phenyl 1-chloranyl-6-fluoranyl-8-iodanyl-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonate

Systemtic Name: phenyl 1-chloranyl-6-fluoranyl-8-iodanyl-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonate Openeye Name: phenyl 1-chloro-6-fluoro-8-iodo-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonate CAS Name: 1-chloro-6-fluoro-8-iodo-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonic acid phenyl ester IUPAC Name: phenyl 1-chloro-6-fluoro-8-iodo-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonate Traditional Name: 1-chloro-6-fluoro-8-iodo-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonic acid phenyl ester Formula: C19H13ClFIN4O3S MolecularWeight: 558.752393

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C=C(C=C2CC(=NC3=C1N=CN=C3Cl)S(=O)(=O)OC4=CC=CC=C4)I)F

Isomeric SMILES

CN1C2=C(C=C(C=C2CC(=NC3=C1N=CN=C3Cl)S(=O)(=O)OC4=CC=CC=C4)I)F

InChI

InChI=1S/C19H13ClFIN4O3S/c1-26-17-11(7-12(22)9-14(17)21)8-15(25-16-18(20)23-10-24-19(16)26)30(27,28)29-13-5-3-2-4-6-13/h2-7,9-10H,8H2,1H3