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

C29H21F2N3O5S2 — CID 43848737

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

N-(4-fluorophenyl)-2-[11-(4-fluorophenyl)-8-(2-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (PubChem CID 43848737) has the molecular formula C29H21F2N3O5S2 and a molecular weight of 593.63 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[11-(4-fluorophenyl)-8-(2-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-2-[11-(4-fluorophenyl)-8-(2-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
• PubChem CID: 43848737
• Molecular Formula: C29H21F2N3O5S2
• Molecular Weight: 593.63 g/mol
• Exact Mass: 593.09
• IUPAC Name: N-(4-fluorophenyl)-2-[11-(4-fluorophenyl)-8-(2-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
• SMILES: COc1ccccc1C1c2sc(=O)n(CC(=O)Nc3ccc(F)cc3)c2SC2C(=O)N(c3ccc(F)cc3)C(=O)C21
• InChI: InChI=1S/C29H21F2N3O5S2/c1-39-20-5-3-2-4-19(20)22-23-24(27(37)34(26(23)36)18-12-8-16(31)9-13-18)40-28-25(22)41-29(38)33(28)14-21(35)32-17-10-6-15(30)7-11-17/h2-13,22-24H,14H2,1H3,(H,32,35)
• InChIKey: XDBXJPBWPRPCSV-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 97.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.63
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
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 N-(4-fluorophenyl)-2-[11-(4-fluorophenyl)-8-(2-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide?

The IUPAC name of N-(4-fluorophenyl)-2-[11-(4-fluorophenyl)-8-(2-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (CID 43848737) is N-(4-fluorophenyl)-2-[11-(4-fluorophenyl)-8-(2-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide.

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

The canonical SMILES for N-(4-fluorophenyl)-2-[11-(4-fluorophenyl)-8-(2-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide is COc1ccccc1C1c2sc(=O)n(CC(=O)Nc3ccc(F)cc3)c2SC2C(=O)N(c3ccc(F)cc3)C(=O)C21.

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

The InChIKey is XDBXJPBWPRPCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F2N3O5S2/c1-39-20-5-3-2-4-19(20)22-23-24(27(37)34(26(23)36)18-12-8-16(31)9-13-18)40-28-25(22)41-29(38)33(28)14-21(35)32-17-10-6-15(30)7-11-17/h2-13,22-24H,14H2,1H3,(H,32,35).

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

N-(4-fluorophenyl)-2-[11-(4-fluorophenyl)-8-(2-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide has a molecular weight of 593.63 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-2-[11-(4-fluorophenyl)-8-(2-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide is sourced from PubChem (CID 43848737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).