8-(4-fluorophenyl)-11-(4-methylphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

C27H24FN3O5S2 — CID 16558156

About 8-(4-fluorophenyl)-11-(4-methylphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

8-(4-fluorophenyl)-11-(4-methylphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 16558156) has the molecular formula C27H24FN3O5S2 and a molecular weight of 553.64 g/mol. Its IUPAC name is 8-(4-fluorophenyl)-11-(4-methylphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

Molecular Properties

• Compound Name: 8-(4-fluorophenyl)-11-(4-methylphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• PubChem CID: 16558156
• Molecular Formula: C27H24FN3O5S2
• Molecular Weight: 553.64 g/mol
• Exact Mass: 553.11
• IUPAC Name: 8-(4-fluorophenyl)-11-(4-methylphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• SMILES: Cc1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)N4CCOCC4)C(c4ccc(F)cc4)C3C2=O)cc1
• InChI: InChI=1S/C27H24FN3O5S2/c1-15-2-8-18(9-3-15)31-24(33)21-20(16-4-6-17(28)7-5-16)23-26(37-22(21)25(31)34)30(27(35)38-23)14-19(32)29-10-12-36-13-11-29/h2-9,20-22H,10-14H2,1H3
• InChIKey: HLUAGPDESCOZKK-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 88.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.64
LogP ≤ 5	3.01
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 8-(4-fluorophenyl)-11-(4-methylphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The IUPAC name of 8-(4-fluorophenyl)-11-(4-methylphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 16558156) is 8-(4-fluorophenyl)-11-(4-methylphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-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 8-(4-fluorophenyl)-11-(4-methylphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The canonical SMILES for 8-(4-fluorophenyl)-11-(4-methylphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is Cc1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)N4CCOCC4)C(c4ccc(F)cc4)C3C2=O)cc1.

What is the InChIKey of 8-(4-fluorophenyl)-11-(4-methylphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The InChIKey is HLUAGPDESCOZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O5S2/c1-15-2-8-18(9-3-15)31-24(33)21-20(16-4-6-17(28)7-5-16)23-26(37-22(21)25(31)34)30(27(35)38-23)14-19(32)29-10-12-36-13-11-29/h2-9,20-22H,10-14H2,1H3.

What are the key properties of 8-(4-fluorophenyl)-11-(4-methylphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

8-(4-fluorophenyl)-11-(4-methylphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione has a molecular weight of 553.64 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-fluorophenyl)-11-(4-methylphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is sourced from PubChem (CID 16558156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).