2-[(1R,8R,9R)-8-(4-fluorophenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide

C28H19FN4O6S2 — CID 19248294

About 2-[(1R,8R,9R)-8-(4-fluorophenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide

2-[(1R,8R,9R)-8-(4-fluorophenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide (PubChem CID 19248294) has the molecular formula C28H19FN4O6S2 and a molecular weight of 590.61 g/mol. Its IUPAC name is 2-[(1R,8R,9R)-8-(4-fluorophenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[(1R,8R,9R)-8-(4-fluorophenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide
• PubChem CID: 19248294
• Molecular Formula: C28H19FN4O6S2
• Molecular Weight: 590.61 g/mol
• Exact Mass: 590.07
• IUPAC Name: 2-[(1R,8R,9R)-8-(4-fluorophenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide
• SMILES: O=C(Cn1c2c(sc1=O)[C@@H](c1ccc(F)cc1)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]1S2)Nc1ccccc1
• InChI: InChI=1S/C28H19FN4O6S2/c29-16-8-6-15(7-9-16)21-22-23(26(36)32(25(22)35)18-10-12-19(13-11-18)33(38)39)40-27-24(21)41-28(37)31(27)14-20(34)30-17-4-2-1-3-5-17/h1-13,21-23H,14H2,(H,30,34)/t21-,22-,23+/m0/s1
• InChIKey: JGNCJRIHWOWNBE-RJGXRXQPSA-N
• XLogP: 4.39
• TPSA: 131.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.61
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,8R,9R)-8-(4-fluorophenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide?

The IUPAC name of 2-[(1R,8R,9R)-8-(4-fluorophenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide (CID 19248294) is 2-[(1R,8R,9R)-8-(4-fluorophenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide.

What is the SMILES notation for 2-[(1R,8R,9R)-8-(4-fluorophenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide?

The canonical SMILES for 2-[(1R,8R,9R)-8-(4-fluorophenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide is O=C(Cn1c2c(sc1=O)[C@@H](c1ccc(F)cc1)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]1S2)Nc1ccccc1.

What is the InChIKey of 2-[(1R,8R,9R)-8-(4-fluorophenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide?

The InChIKey is JGNCJRIHWOWNBE-RJGXRXQPSA-N. The full InChI is InChI=1S/C28H19FN4O6S2/c29-16-8-6-15(7-9-16)21-22-23(26(36)32(25(22)35)18-10-12-19(13-11-18)33(38)39)40-27-24(21)41-28(37)31(27)14-20(34)30-17-4-2-1-3-5-17/h1-13,21-23H,14H2,(H,30,34)/t21-,22-,23+/m0/s1.

What are the key properties of 2-[(1R,8R,9R)-8-(4-fluorophenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide?

2-[(1R,8R,9R)-8-(4-fluorophenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide has a molecular weight of 590.61 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,8R,9R)-8-(4-fluorophenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide is sourced from PubChem (CID 19248294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).