2-[11-(4-bromophenyl)-8-(3,4-dimethoxyphenyl)-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

C30H23BrFN3O6S2 — CID 16558191

About 2-[11-(4-bromophenyl)-8-(3,4-dimethoxyphenyl)-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-[11-(4-bromophenyl)-8-(3,4-dimethoxyphenyl)-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 16558191) has the molecular formula C30H23BrFN3O6S2 and a molecular weight of 684.57 g/mol. Its IUPAC name is 2-[11-(4-bromophenyl)-8-(3,4-dimethoxyphenyl)-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-[11-(4-bromophenyl)-8-(3,4-dimethoxyphenyl)-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: 16558191
• Molecular Formula: C30H23BrFN3O6S2
• Molecular Weight: 684.57 g/mol
• Exact Mass: 683.02
• IUPAC Name: 2-[11-(4-bromophenyl)-8-(3,4-dimethoxyphenyl)-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: COc1ccc(C2c3sc(=O)n(CC(=O)Nc4ccc(F)cc4)c3SC3C(=O)N(c4ccc(Br)cc4)C(=O)C32)cc1OC
• InChI: InChI=1S/C30H23BrFN3O6S2/c1-40-20-12-3-15(13-21(20)41-2)23-24-25(28(38)35(27(24)37)19-10-4-16(31)5-11-19)42-29-26(23)43-30(39)34(29)14-22(36)33-18-8-6-17(32)7-9-18/h3-13,23-25H,14H2,1-2H3,(H,33,36)
• InChIKey: NPOGEQDQSYLECI-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 106.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.57
LogP ≤ 5	5.26
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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[11-(4-bromophenyl)-8-(3,4-dimethoxyphenyl)-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-[11-(4-bromophenyl)-8-(3,4-dimethoxyphenyl)-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 16558191) is 2-[11-(4-bromophenyl)-8-(3,4-dimethoxyphenyl)-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-[11-(4-bromophenyl)-8-(3,4-dimethoxyphenyl)-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-[11-(4-bromophenyl)-8-(3,4-dimethoxyphenyl)-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 COc1ccc(C2c3sc(=O)n(CC(=O)Nc4ccc(F)cc4)c3SC3C(=O)N(c4ccc(Br)cc4)C(=O)C32)cc1OC.

What is the InChIKey of 2-[11-(4-bromophenyl)-8-(3,4-dimethoxyphenyl)-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 NPOGEQDQSYLECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23BrFN3O6S2/c1-40-20-12-3-15(13-21(20)41-2)23-24-25(28(38)35(27(24)37)19-10-4-16(31)5-11-19)42-29-26(23)43-30(39)34(29)14-22(36)33-18-8-6-17(32)7-9-18/h3-13,23-25H,14H2,1-2H3,(H,33,36).

What are the key properties of 2-[11-(4-bromophenyl)-8-(3,4-dimethoxyphenyl)-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-[11-(4-bromophenyl)-8-(3,4-dimethoxyphenyl)-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 684.57 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[11-(4-bromophenyl)-8-(3,4-dimethoxyphenyl)-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 16558191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).