(1R,8R,9R)-11-(4-fluorophenyl)-8-(4-phenylmethoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

C27H19FN2O4S2 — CID 19251796

About (1R,8R,9R)-11-(4-fluorophenyl)-8-(4-phenylmethoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

(1R,8R,9R)-11-(4-fluorophenyl)-8-(4-phenylmethoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 19251796) has the molecular formula C27H19FN2O4S2 and a molecular weight of 518.59 g/mol. Its IUPAC name is (1R,8R,9R)-11-(4-fluorophenyl)-8-(4-phenylmethoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

Molecular Properties

• Compound Name: (1R,8R,9R)-11-(4-fluorophenyl)-8-(4-phenylmethoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• PubChem CID: 19251796
• Molecular Formula: C27H19FN2O4S2
• Molecular Weight: 518.59 g/mol
• Exact Mass: 518.08
• IUPAC Name: (1R,8R,9R)-11-(4-fluorophenyl)-8-(4-phenylmethoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• SMILES: O=C1[C@H]2[C@H](c3ccc(OCc4ccccc4)cc3)c3sc(=O)[nH]c3S[C@H]2C(=O)N1c1ccc(F)cc1
• InChI: InChI=1S/C27H19FN2O4S2/c28-17-8-10-18(11-9-17)30-25(31)21-20(22-24(29-27(33)36-22)35-23(21)26(30)32)16-6-12-19(13-7-16)34-14-15-4-2-1-3-5-15/h1-13,20-21,23H,14H2,(H,29,33)/t20-,21-,23+/m0/s1
• InChIKey: IHOSLRBHJSGGJK-QNWVGRARSA-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 (1R,8R,9R)-11-(4-fluorophenyl)-8-(4-phenylmethoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The IUPAC name of (1R,8R,9R)-11-(4-fluorophenyl)-8-(4-phenylmethoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 19251796) is (1R,8R,9R)-11-(4-fluorophenyl)-8-(4-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 (1R,8R,9R)-11-(4-fluorophenyl)-8-(4-phenylmethoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The canonical SMILES for (1R,8R,9R)-11-(4-fluorophenyl)-8-(4-phenylmethoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is O=C1[C@H]2[C@H](c3ccc(OCc4ccccc4)cc3)c3sc(=O)[nH]c3S[C@H]2C(=O)N1c1ccc(F)cc1.

What is the InChIKey of (1R,8R,9R)-11-(4-fluorophenyl)-8-(4-phenylmethoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The InChIKey is IHOSLRBHJSGGJK-QNWVGRARSA-N. The full InChI is InChI=1S/C27H19FN2O4S2/c28-17-8-10-18(11-9-17)30-25(31)21-20(22-24(29-27(33)36-22)35-23(21)26(30)32)16-6-12-19(13-7-16)34-14-15-4-2-1-3-5-15/h1-13,20-21,23H,14H2,(H,29,33)/t20-,21-,23+/m0/s1.

What are the key properties of (1R,8R,9R)-11-(4-fluorophenyl)-8-(4-phenylmethoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

(1R,8R,9R)-11-(4-fluorophenyl)-8-(4-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 (1R,8R,9R)-11-(4-fluorophenyl)-8-(4-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 19251796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).