(1R,8R,9R)-11-(4-fluorophenyl)-8-(furan-2-yl)-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

C24H20FN3O6S2 — CID 19249770

About (1R,8R,9R)-11-(4-fluorophenyl)-8-(furan-2-yl)-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

(1R,8R,9R)-11-(4-fluorophenyl)-8-(furan-2-yl)-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 19249770) has the molecular formula C24H20FN3O6S2 and a molecular weight of 529.57 g/mol. Its IUPAC name is (1R,8R,9R)-11-(4-fluorophenyl)-8-(furan-2-yl)-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: (1R,8R,9R)-11-(4-fluorophenyl)-8-(furan-2-yl)-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: 19249770
• Molecular Formula: C24H20FN3O6S2
• Molecular Weight: 529.57 g/mol
• Exact Mass: 529.08
• IUPAC Name: (1R,8R,9R)-11-(4-fluorophenyl)-8-(furan-2-yl)-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: O=C(Cn1c2c(sc1=O)[C@@H](c1ccco1)[C@@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]1S2)N1CCOCC1
• InChI: InChI=1S/C24H20FN3O6S2/c25-13-3-5-14(6-4-13)28-21(30)18-17(15-2-1-9-34-15)20-23(35-19(18)22(28)31)27(24(32)36-20)12-16(29)26-7-10-33-11-8-26/h1-6,9,17-19H,7-8,10-12H2/t17-,18-,19+/m0/s1
• InChIKey: YWNZICVNOSCYFP-GBESFXJTSA-N
• XLogP: 2.30
• TPSA: 102.06 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.57
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-(furan-2-yl)-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 (1R,8R,9R)-11-(4-fluorophenyl)-8-(furan-2-yl)-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 19249770) is (1R,8R,9R)-11-(4-fluorophenyl)-8-(furan-2-yl)-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 (1R,8R,9R)-11-(4-fluorophenyl)-8-(furan-2-yl)-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 (1R,8R,9R)-11-(4-fluorophenyl)-8-(furan-2-yl)-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 O=C(Cn1c2c(sc1=O)[C@@H](c1ccco1)[C@@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]1S2)N1CCOCC1.

What is the InChIKey of (1R,8R,9R)-11-(4-fluorophenyl)-8-(furan-2-yl)-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 YWNZICVNOSCYFP-GBESFXJTSA-N. The full InChI is InChI=1S/C24H20FN3O6S2/c25-13-3-5-14(6-4-13)28-21(30)18-17(15-2-1-9-34-15)20-23(35-19(18)22(28)31)27(24(32)36-20)12-16(29)26-7-10-33-11-8-26/h1-6,9,17-19H,7-8,10-12H2/t17-,18-,19+/m0/s1.

What are the key properties of (1R,8R,9R)-11-(4-fluorophenyl)-8-(furan-2-yl)-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?

(1R,8R,9R)-11-(4-fluorophenyl)-8-(furan-2-yl)-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 529.57 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,8R,9R)-11-(4-fluorophenyl)-8-(furan-2-yl)-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 19249770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).