2-[(8R)-8-(4-tert-butylphenyl)-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-fluorophenyl)acetamide

C32H27FN4O6S2 — CID 43846272

About 2-[(8R)-8-(4-tert-butylphenyl)-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-fluorophenyl)acetamide

2-[(8R)-8-(4-tert-butylphenyl)-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-fluorophenyl)acetamide (PubChem CID 43846272) has the molecular formula C32H27FN4O6S2 and a molecular weight of 646.72 g/mol. Its IUPAC name is 2-[(8R)-8-(4-tert-butylphenyl)-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-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(8R)-8-(4-tert-butylphenyl)-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-fluorophenyl)acetamide
• PubChem CID: 43846272
• Molecular Formula: C32H27FN4O6S2
• Molecular Weight: 646.72 g/mol
• Exact Mass: 646.14
• IUPAC Name: 2-[(8R)-8-(4-tert-butylphenyl)-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-fluorophenyl)acetamide
• SMILES: CC(C)(C)c1ccc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccc(F)cc4)c3SC3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C32)cc1
• InChI: InChI=1S/C32H27FN4O6S2/c1-32(2,3)18-6-4-17(5-7-18)24-25-26(29(40)36(28(25)39)21-12-14-22(15-13-21)37(42)43)44-30-27(24)45-31(41)35(30)16-23(38)34-20-10-8-19(33)9-11-20/h4-15,24-26H,16H2,1-3H3,(H,34,38)/t24-,25?,26?/m0/s1
• InChIKey: ULLZSGHWBGRMKD-IHSPPPAMSA-N
• XLogP: 5.69
• TPSA: 131.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.72
LogP ≤ 5	5.69
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-[(8R)-8-(4-tert-butylphenyl)-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-fluorophenyl)acetamide?

The IUPAC name of 2-[(8R)-8-(4-tert-butylphenyl)-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-fluorophenyl)acetamide (CID 43846272) is 2-[(8R)-8-(4-tert-butylphenyl)-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-fluorophenyl)acetamide.

What is the SMILES notation for 2-[(8R)-8-(4-tert-butylphenyl)-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-fluorophenyl)acetamide?

The canonical SMILES for 2-[(8R)-8-(4-tert-butylphenyl)-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-fluorophenyl)acetamide is CC(C)(C)c1ccc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccc(F)cc4)c3SC3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C32)cc1.

What is the InChIKey of 2-[(8R)-8-(4-tert-butylphenyl)-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-fluorophenyl)acetamide?

The InChIKey is ULLZSGHWBGRMKD-IHSPPPAMSA-N. The full InChI is InChI=1S/C32H27FN4O6S2/c1-32(2,3)18-6-4-17(5-7-18)24-25-26(29(40)36(28(25)39)21-12-14-22(15-13-21)37(42)43)44-30-27(24)45-31(41)35(30)16-23(38)34-20-10-8-19(33)9-11-20/h4-15,24-26H,16H2,1-3H3,(H,34,38)/t24-,25?,26?/m0/s1.

What are the key properties of 2-[(8R)-8-(4-tert-butylphenyl)-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-fluorophenyl)acetamide?

2-[(8R)-8-(4-tert-butylphenyl)-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-fluorophenyl)acetamide has a molecular weight of 646.72 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8R)-8-(4-tert-butylphenyl)-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-fluorophenyl)acetamide is sourced from PubChem (CID 43846272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).