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

C26H17FN2O4S2 — CID 43850333

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

11-(4-fluorophenyl)-8-(3-phenoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 43850333) has the molecular formula C26H17FN2O4S2 and a molecular weight of 504.56 g/mol. Its IUPAC name is 11-(4-fluorophenyl)-8-(3-phenoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

Molecular Properties

• Compound Name: 11-(4-fluorophenyl)-8-(3-phenoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• PubChem CID: 43850333
• Molecular Formula: C26H17FN2O4S2
• Molecular Weight: 504.56 g/mol
• Exact Mass: 504.06
• IUPAC Name: 11-(4-fluorophenyl)-8-(3-phenoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• SMILES: O=C1C2Sc3[nH]c(=O)sc3C(c3cccc(Oc4ccccc4)c3)C2C(=O)N1c1ccc(F)cc1
• InChI: InChI=1S/C26H17FN2O4S2/c27-15-9-11-16(12-10-15)29-24(30)20-19(21-23(28-26(32)35-21)34-22(20)25(29)31)14-5-4-8-18(13-14)33-17-6-2-1-3-7-17/h1-13,19-20,22H,(H,28,32)
• InChIKey: ZGOCFEZMOLDYCX-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 79.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.56
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 11-(4-fluorophenyl)-8-(3-phenoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The IUPAC name of 11-(4-fluorophenyl)-8-(3-phenoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 43850333) is 11-(4-fluorophenyl)-8-(3-phenoxyphenyl)-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 11-(4-fluorophenyl)-8-(3-phenoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The canonical SMILES for 11-(4-fluorophenyl)-8-(3-phenoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is O=C1C2Sc3[nH]c(=O)sc3C(c3cccc(Oc4ccccc4)c3)C2C(=O)N1c1ccc(F)cc1.

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

The InChIKey is ZGOCFEZMOLDYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17FN2O4S2/c27-15-9-11-16(12-10-15)29-24(30)20-19(21-23(28-26(32)35-21)34-22(20)25(29)31)14-5-4-8-18(13-14)33-17-6-2-1-3-7-17/h1-13,19-20,22H,(H,28,32).

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

11-(4-fluorophenyl)-8-(3-phenoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione has a molecular weight of 504.56 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4-fluorophenyl)-8-(3-phenoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is sourced from PubChem (CID 43850333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).