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

C27H19FN2O4S2 — CID 43850362

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

11-(4-fluorophenyl)-8-(2-phenylmethoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 43850362) has the molecular formula C27H19FN2O4S2 and a molecular weight of 518.59 g/mol. Its IUPAC name is 11-(4-fluorophenyl)-8-(2-phenylmethoxyphenyl)-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-(2-phenylmethoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• PubChem CID: 43850362
• Molecular Formula: C27H19FN2O4S2
• Molecular Weight: 518.59 g/mol
• Exact Mass: 518.08
• IUPAC Name: 11-(4-fluorophenyl)-8-(2-phenylmethoxyphenyl)-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(c3ccccc3OCc3ccccc3)C2C(=O)N1c1ccc(F)cc1
• InChI: InChI=1S/C27H19FN2O4S2/c28-16-10-12-17(13-11-16)30-25(31)21-20(22-24(29-27(33)36-22)35-23(21)26(30)32)18-8-4-5-9-19(18)34-14-15-6-2-1-3-7-15/h1-13,20-21,23H,14H2,(H,29,33)
• InChIKey: CUTNATRUVLTQGY-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 79.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.59
LogP ≤ 5	4.95
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-(2-phenylmethoxyphenyl)-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-(2-phenylmethoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 43850362) is 11-(4-fluorophenyl)-8-(2-phenylmethoxyphenyl)-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-(2-phenylmethoxyphenyl)-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-(2-phenylmethoxyphenyl)-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(c3ccccc3OCc3ccccc3)C2C(=O)N1c1ccc(F)cc1.

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

The InChIKey is CUTNATRUVLTQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19FN2O4S2/c28-16-10-12-17(13-11-16)30-25(31)21-20(22-24(29-27(33)36-22)35-23(21)26(30)32)18-8-4-5-9-19(18)34-14-15-6-2-1-3-7-15/h1-13,20-21,23H,14H2,(H,29,33).

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

11-(4-fluorophenyl)-8-(2-phenylmethoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione has a molecular weight of 518.59 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4-fluorophenyl)-8-(2-phenylmethoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is sourced from PubChem (CID 43850362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).