2-[(1S,8R,9S)-11-(4-bromophenyl)-8-(4-fluorophenyl)-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

C28H18BrF2N3O4S2 — CID 18862193

About 2-[(1S,8R,9S)-11-(4-bromophenyl)-8-(4-fluorophenyl)-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-[(1S,8R,9S)-11-(4-bromophenyl)-8-(4-fluorophenyl)-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 18862193) has the molecular formula C28H18BrF2N3O4S2 and a molecular weight of 642.50 g/mol. Its IUPAC name is 2-[(1S,8R,9S)-11-(4-bromophenyl)-8-(4-fluorophenyl)-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-[(1S,8R,9S)-11-(4-bromophenyl)-8-(4-fluorophenyl)-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: 18862193
• Molecular Formula: C28H18BrF2N3O4S2
• Molecular Weight: 642.50 g/mol
• Exact Mass: 640.99
• IUPAC Name: 2-[(1S,8R,9S)-11-(4-bromophenyl)-8-(4-fluorophenyl)-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: O=C(Cn1c2c(sc1=O)[C@@H](c1ccc(F)cc1)[C@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]1S2)Nc1ccc(F)cc1
• InChI: InChI=1S/C28H18BrF2N3O4S2/c29-15-3-11-19(12-4-15)34-25(36)22-21(14-1-5-16(30)6-2-14)24-27(39-23(22)26(34)37)33(28(38)40-24)13-20(35)32-18-9-7-17(31)8-10-18/h1-12,21-23H,13H2,(H,32,35)/t21-,22+,23-/m0/s1
• InChIKey: ZICPTOAYUBJXIE-ZRBLBEILSA-N
• XLogP: 5.39
• 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	642.50
LogP ≤ 5	5.39
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-[(1S,8R,9S)-11-(4-bromophenyl)-8-(4-fluorophenyl)-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-[(1S,8R,9S)-11-(4-bromophenyl)-8-(4-fluorophenyl)-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 18862193) is 2-[(1S,8R,9S)-11-(4-bromophenyl)-8-(4-fluorophenyl)-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-[(1S,8R,9S)-11-(4-bromophenyl)-8-(4-fluorophenyl)-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-[(1S,8R,9S)-11-(4-bromophenyl)-8-(4-fluorophenyl)-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 O=C(Cn1c2c(sc1=O)[C@@H](c1ccc(F)cc1)[C@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]1S2)Nc1ccc(F)cc1.

What is the InChIKey of 2-[(1S,8R,9S)-11-(4-bromophenyl)-8-(4-fluorophenyl)-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 ZICPTOAYUBJXIE-ZRBLBEILSA-N. The full InChI is InChI=1S/C28H18BrF2N3O4S2/c29-15-3-11-19(12-4-15)34-25(36)22-21(14-1-5-16(30)6-2-14)24-27(39-23(22)26(34)37)33(28(38)40-24)13-20(35)32-18-9-7-17(31)8-10-18/h1-12,21-23H,13H2,(H,32,35)/t21-,22+,23-/m0/s1.

What are the key properties of 2-[(1S,8R,9S)-11-(4-bromophenyl)-8-(4-fluorophenyl)-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-[(1S,8R,9S)-11-(4-bromophenyl)-8-(4-fluorophenyl)-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 642.50 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,8R,9S)-11-(4-bromophenyl)-8-(4-fluorophenyl)-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 18862193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).