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-(4-hydroxyphenyl)acetamide

C28H19FN4O7S2 — CID 19248459

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-(4-hydroxyphenyl)acetamide

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-(4-hydroxyphenyl)acetamide (PubChem CID 19248459) has the molecular formula C28H19FN4O7S2 and a molecular weight of 606.61 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-(4-hydroxyphenyl)acetamide.

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-(4-hydroxyphenyl)acetamide
• PubChem CID: 19248459
• Molecular Formula: C28H19FN4O7S2
• Molecular Weight: 606.61 g/mol
• Exact Mass: 606.07
• 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-(4-hydroxyphenyl)acetamide
• 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)Nc1ccc(O)cc1
• InChI: InChI=1S/C28H19FN4O7S2/c29-15-3-1-14(2-4-15)21-22-23(26(37)32(25(22)36)17-7-9-18(10-8-17)33(39)40)41-27-24(21)42-28(38)31(27)13-20(35)30-16-5-11-19(34)12-6-16/h1-12,21-23,34H,13H2,(H,30,35)/t21-,22-,23+/m0/s1
• InChIKey: OPFHGZCHUCYWFC-RJGXRXQPSA-N
• XLogP: 4.10
• TPSA: 151.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.61
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', '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-(4-hydroxyphenyl)acetamide?

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-(4-hydroxyphenyl)acetamide (CID 19248459) 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-(4-hydroxyphenyl)acetamide.

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-(4-hydroxyphenyl)acetamide?

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-(4-hydroxyphenyl)acetamide 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)Nc1ccc(O)cc1.

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-(4-hydroxyphenyl)acetamide?

The InChIKey is OPFHGZCHUCYWFC-RJGXRXQPSA-N. The full InChI is InChI=1S/C28H19FN4O7S2/c29-15-3-1-14(2-4-15)21-22-23(26(37)32(25(22)36)17-7-9-18(10-8-17)33(39)40)41-27-24(21)42-28(38)31(27)13-20(35)30-16-5-11-19(34)12-6-16/h1-12,21-23,34H,13H2,(H,30,35)/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-(4-hydroxyphenyl)acetamide?

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-(4-hydroxyphenyl)acetamide has a molecular weight of 606.61 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 10 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-(4-hydroxyphenyl)acetamide is sourced from PubChem (CID 19248459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).