2-[(1R,8R,9R)-8-(3-bromophenyl)-11-(4-methylphenyl)-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

C29H21BrFN3O4S2 — CID 19247264

About 2-[(1R,8R,9R)-8-(3-bromophenyl)-11-(4-methylphenyl)-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-[(1R,8R,9R)-8-(3-bromophenyl)-11-(4-methylphenyl)-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 19247264) has the molecular formula C29H21BrFN3O4S2 and a molecular weight of 638.54 g/mol. Its IUPAC name is 2-[(1R,8R,9R)-8-(3-bromophenyl)-11-(4-methylphenyl)-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-[(1R,8R,9R)-8-(3-bromophenyl)-11-(4-methylphenyl)-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: 19247264
• Molecular Formula: C29H21BrFN3O4S2
• Molecular Weight: 638.54 g/mol
• Exact Mass: 637.01
• IUPAC Name: 2-[(1R,8R,9R)-8-(3-bromophenyl)-11-(4-methylphenyl)-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: Cc1ccc(N2C(=O)[C@H]3[C@H](c4cccc(Br)c4)c4sc(=O)n(CC(=O)Nc5ccc(F)cc5)c4S[C@H]3C2=O)cc1
• InChI: InChI=1S/C29H21BrFN3O4S2/c1-15-5-11-20(12-6-15)34-26(36)23-22(16-3-2-4-17(30)13-16)25-28(39-24(23)27(34)37)33(29(38)40-25)14-21(35)32-19-9-7-18(31)8-10-19/h2-13,22-24H,14H2,1H3,(H,32,35)/t22-,23-,24+/m0/s1
• InChIKey: HRHRZDWWNPSMFL-KMDXXIMOSA-N
• XLogP: 5.55
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.54
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(1R,8R,9R)-8-(3-bromophenyl)-11-(4-methylphenyl)-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-[(1R,8R,9R)-8-(3-bromophenyl)-11-(4-methylphenyl)-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 19247264) is 2-[(1R,8R,9R)-8-(3-bromophenyl)-11-(4-methylphenyl)-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-[(1R,8R,9R)-8-(3-bromophenyl)-11-(4-methylphenyl)-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-[(1R,8R,9R)-8-(3-bromophenyl)-11-(4-methylphenyl)-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 Cc1ccc(N2C(=O)[C@H]3[C@H](c4cccc(Br)c4)c4sc(=O)n(CC(=O)Nc5ccc(F)cc5)c4S[C@H]3C2=O)cc1.

What is the InChIKey of 2-[(1R,8R,9R)-8-(3-bromophenyl)-11-(4-methylphenyl)-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 HRHRZDWWNPSMFL-KMDXXIMOSA-N. The full InChI is InChI=1S/C29H21BrFN3O4S2/c1-15-5-11-20(12-6-15)34-26(36)23-22(16-3-2-4-17(30)13-16)25-28(39-24(23)27(34)37)33(29(38)40-25)14-21(35)32-19-9-7-18(31)8-10-19/h2-13,22-24H,14H2,1H3,(H,32,35)/t22-,23-,24+/m0/s1.

What are the key properties of 2-[(1R,8R,9R)-8-(3-bromophenyl)-11-(4-methylphenyl)-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-[(1R,8R,9R)-8-(3-bromophenyl)-11-(4-methylphenyl)-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 638.54 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,8R,9R)-8-(3-bromophenyl)-11-(4-methylphenyl)-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 19247264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).