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

C29H21BrFN3O6S2 — CID 43851933

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

2-[4-[11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 43851933) has the molecular formula C29H21BrFN3O6S2 and a molecular weight of 670.54 g/mol. Its IUPAC name is 2-[4-[11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
• PubChem CID: 43851933
• Molecular Formula: C29H21BrFN3O6S2
• Molecular Weight: 670.54 g/mol
• Exact Mass: 669.00
• IUPAC Name: 2-[4-[11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
• SMILES: COc1cc(C2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc(Br)cc4)C(=O)C32)ccc1OCC(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C29H21BrFN3O6S2/c1-39-20-12-14(2-11-19(20)40-13-21(35)32-17-7-5-16(31)6-8-17)22-23-25(41-26-24(22)42-29(38)33-26)28(37)34(27(23)36)18-9-3-15(30)4-10-18/h2-12,22-23,25H,13H2,1H3,(H,32,35)(H,33,38)
• InChIKey: YQLBPWMIGKTHEI-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 117.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.54
LogP ≤ 5	5.16
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-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[4-[11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide (CID 43851933) is 2-[4-[11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[4-[11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide is COc1cc(C2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc(Br)cc4)C(=O)C32)ccc1OCC(=O)Nc1ccc(F)cc1.

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

The InChIKey is YQLBPWMIGKTHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21BrFN3O6S2/c1-39-20-12-14(2-11-19(20)40-13-21(35)32-17-7-5-16(31)6-8-17)22-23-25(41-26-24(22)42-29(38)33-26)28(37)34(27(23)36)18-9-3-15(30)4-10-18/h2-12,22-23,25H,13H2,1H3,(H,32,35)(H,33,38).

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

2-[4-[11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 670.54 g/mol, XLogP of 5.16, 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-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 43851933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).