2-[4-[11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide

C30H24FN3O6S2 — CID 43852951

About 2-[4-[11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide

2-[4-[11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 43852951) has the molecular formula C30H24FN3O6S2 and a molecular weight of 605.67 g/mol. Its IUPAC name is 2-[4-[11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide
• PubChem CID: 43852951
• Molecular Formula: C30H24FN3O6S2
• Molecular Weight: 605.67 g/mol
• Exact Mass: 605.11
• IUPAC Name: 2-[4-[11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide
• SMILES: COc1cc(C2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc(F)cc4)C(=O)C32)ccc1OCC(=O)Nc1ccccc1C
• InChI: InChI=1S/C30H24FN3O6S2/c1-15-5-3-4-6-19(15)32-22(35)14-40-20-12-7-16(13-21(20)39-2)23-24-26(41-27-25(23)42-30(38)33-27)29(37)34(28(24)36)18-10-8-17(31)9-11-18/h3-13,23-24,26H,14H2,1-2H3,(H,32,35)(H,33,38)
• InChIKey: DNPMNIHIPFDSHA-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 117.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.67
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide (CID 43852951) is 2-[4-[11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide.

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

The canonical SMILES for 2-[4-[11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide is COc1cc(C2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc(F)cc4)C(=O)C32)ccc1OCC(=O)Nc1ccccc1C.

What is the InChIKey of 2-[4-[11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide?

The InChIKey is DNPMNIHIPFDSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24FN3O6S2/c1-15-5-3-4-6-19(15)32-22(35)14-40-20-12-7-16(13-21(20)39-2)23-24-26(41-27-25(23)42-30(38)33-27)29(37)34(28(24)36)18-10-8-17(31)9-11-18/h3-13,23-24,26H,14H2,1-2H3,(H,32,35)(H,33,38).

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

2-[4-[11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 605.67 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 43852951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).