(8S)-11-(4-fluorophenyl)-8-(4-methoxyphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

C28H26FN3O5S2 — CID 16636351

About (8S)-11-(4-fluorophenyl)-8-(4-methoxyphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

(8S)-11-(4-fluorophenyl)-8-(4-methoxyphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 16636351) has the molecular formula C28H26FN3O5S2 and a molecular weight of 567.66 g/mol. Its IUPAC name is (8S)-11-(4-fluorophenyl)-8-(4-methoxyphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

Molecular Properties

• Compound Name: (8S)-11-(4-fluorophenyl)-8-(4-methoxyphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• PubChem CID: 16636351
• Molecular Formula: C28H26FN3O5S2
• Molecular Weight: 567.66 g/mol
• Exact Mass: 567.13
• IUPAC Name: (8S)-11-(4-fluorophenyl)-8-(4-methoxyphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• SMILES: COc1ccc([C@H]2c3sc(=O)n(CC(=O)N4CCCCC4)c3SC3C(=O)N(c4ccc(F)cc4)C(=O)C32)cc1
• InChI: InChI=1S/C28H26FN3O5S2/c1-37-19-11-5-16(6-12-19)21-22-23(26(35)32(25(22)34)18-9-7-17(29)8-10-18)38-27-24(21)39-28(36)31(27)15-20(33)30-13-3-2-4-14-30/h5-12,21-23H,2-4,13-15H2,1H3/t21-,22?,23?/m1/s1
• InChIKey: YZAXWHMIWXDNGG-DDRJZQQSSA-N
• XLogP: 3.87
• TPSA: 88.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.66
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	0
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 (8S)-11-(4-fluorophenyl)-8-(4-methoxyphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The IUPAC name of (8S)-11-(4-fluorophenyl)-8-(4-methoxyphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 16636351) is (8S)-11-(4-fluorophenyl)-8-(4-methoxyphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

What is the SMILES notation for (8S)-11-(4-fluorophenyl)-8-(4-methoxyphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The canonical SMILES for (8S)-11-(4-fluorophenyl)-8-(4-methoxyphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is COc1ccc([C@H]2c3sc(=O)n(CC(=O)N4CCCCC4)c3SC3C(=O)N(c4ccc(F)cc4)C(=O)C32)cc1.

What is the InChIKey of (8S)-11-(4-fluorophenyl)-8-(4-methoxyphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The InChIKey is YZAXWHMIWXDNGG-DDRJZQQSSA-N. The full InChI is InChI=1S/C28H26FN3O5S2/c1-37-19-11-5-16(6-12-19)21-22-23(26(35)32(25(22)34)18-9-7-17(29)8-10-18)38-27-24(21)39-28(36)31(27)15-20(33)30-13-3-2-4-14-30/h5-12,21-23H,2-4,13-15H2,1H3/t21-,22?,23?/m1/s1.

What are the key properties of (8S)-11-(4-fluorophenyl)-8-(4-methoxyphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

(8S)-11-(4-fluorophenyl)-8-(4-methoxyphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione has a molecular weight of 567.66 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-11-(4-fluorophenyl)-8-(4-methoxyphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is sourced from PubChem (CID 16636351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).