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

Systemtic Name: phenyl 6-bromanyl-1-chloranyl-11-fluoranyl-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-8-sulfonate Openeye Name: phenyl 6-bromo-1-chloro-11-fluoro-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-8-sulfonate CAS Name: 6-bromo-1-chloro-11-fluoro-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-8-sulfonic acid phenyl ester IUPAC Name: phenyl 6-bromo-1-chloro-11-fluoro-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-8-sulfonate Traditional Name: 6-bromo-1-chloro-11-fluoro-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-8-sulfonic acid phenyl ester Formula: C19H13BrClFN4O3S MolecularWeight: 511.751923

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H13BrClFN4O3S/c1-26-17-11(8-15(22)25-16-18(21)23-10-24-19(16)26)7-13(9-14(17)20)30(27,28)29-12-5-3-2-4-6-12/h2-7,9-10H,8H2,1H3