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

Systemtic Name: phenyl 1-chloranyl-8-fluoranyl-11-methoxy-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate Openeye Name: phenyl 1-chloro-8-fluoro-11-methoxy-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate CAS Name: 1-chloro-8-fluoro-11-methoxy-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonic acid phenyl ester IUPAC Name: phenyl 1-chloro-8-fluoro-11-methoxy-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate Traditional Name: 1-chloro-8-fluoro-11-methoxy-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonic acid phenyl ester Formula: C20H16ClFN4O4S MolecularWeight: 462.881843

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H16ClFN4O4S/c1-26-18-12(9-16(29-2)25-17-19(21)23-11-24-20(17)26)8-13(22)10-15(18)31(27,28)30-14-6-4-3-5-7-14/h3-8,10-11H,9H2,1-2H3