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

C23H18FN3O6S2 — CID 21227145

About N-(4-fluorophenyl)-2-[8-(4-hydroxy-3-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-[8-(4-hydroxy-3-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 21227145) has the molecular formula C23H18FN3O6S2 and a molecular weight of 515.54 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[8-(4-hydroxy-3-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-[8-(4-hydroxy-3-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: 21227145
• Molecular Formula: C23H18FN3O6S2
• Molecular Weight: 515.54 g/mol
• Exact Mass: 515.06
• IUPAC Name: N-(4-fluorophenyl)-2-[8-(4-hydroxy-3-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
• SMILES: COc1cc(C2c3sc(=O)n(CC(=O)Nc4ccc(F)cc4)c3SC3C(=O)NC(=O)C32)ccc1O
• InChI: InChI=1S/C23H18FN3O6S2/c1-33-14-8-10(2-7-13(14)28)16-17-18(21(31)26-20(17)30)34-22-19(16)35-23(32)27(22)9-15(29)25-12-5-3-11(24)4-6-12/h2-8,16-18,28H,9H2,1H3,(H,25,29)(H,26,30,31)
• InChIKey: ADDSDPXJFKRTLH-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 126.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.54
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	3
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 N-(4-fluorophenyl)-2-[8-(4-hydroxy-3-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-[8-(4-hydroxy-3-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (CID 21227145) is N-(4-fluorophenyl)-2-[8-(4-hydroxy-3-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-[8-(4-hydroxy-3-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-[8-(4-hydroxy-3-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide is COc1cc(C2c3sc(=O)n(CC(=O)Nc4ccc(F)cc4)c3SC3C(=O)NC(=O)C32)ccc1O.

What is the InChIKey of N-(4-fluorophenyl)-2-[8-(4-hydroxy-3-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 ADDSDPXJFKRTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O6S2/c1-33-14-8-10(2-7-13(14)28)16-17-18(21(31)26-20(17)30)34-22-19(16)35-23(32)27(22)9-15(29)25-12-5-3-11(24)4-6-12/h2-8,16-18,28H,9H2,1H3,(H,25,29)(H,26,30,31).

What are the key properties of N-(4-fluorophenyl)-2-[8-(4-hydroxy-3-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-[8-(4-hydroxy-3-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 515.54 g/mol, XLogP of 2.28, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-2-[8-(4-hydroxy-3-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 21227145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).