(1R,8R,9R)-4-(2-morpholin-4-yl-2-oxoethyl)-8-pyridin-3-yl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

C26H21F3N4O5S2 — CID 19249492

About (1R,8R,9R)-4-(2-morpholin-4-yl-2-oxoethyl)-8-pyridin-3-yl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

(1R,8R,9R)-4-(2-morpholin-4-yl-2-oxoethyl)-8-pyridin-3-yl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 19249492) has the molecular formula C26H21F3N4O5S2 and a molecular weight of 590.61 g/mol. Its IUPAC name is (1R,8R,9R)-4-(2-morpholin-4-yl-2-oxoethyl)-8-pyridin-3-yl-11-[2-(trifluoromethyl)phenyl]-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)-4-(2-morpholin-4-yl-2-oxoethyl)-8-pyridin-3-yl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• PubChem CID: 19249492
• Molecular Formula: C26H21F3N4O5S2
• Molecular Weight: 590.61 g/mol
• Exact Mass: 590.09
• IUPAC Name: (1R,8R,9R)-4-(2-morpholin-4-yl-2-oxoethyl)-8-pyridin-3-yl-11-[2-(trifluoromethyl)phenyl]-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](c1cccnc1)[C@@H]1C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]1S2)N1CCOCC1
• InChI: InChI=1S/C26H21F3N4O5S2/c27-26(28,29)15-5-1-2-6-16(15)33-22(35)19-18(14-4-3-7-30-12-14)21-24(39-20(19)23(33)36)32(25(37)40-21)13-17(34)31-8-10-38-11-9-31/h1-7,12,18-20H,8-11,13H2/t18-,19-,20+/m0/s1
• InChIKey: VHKQQMUTGPTZEG-SLFFLAALSA-N
• XLogP: 2.98
• TPSA: 101.81 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.61
LogP ≤ 5	2.98
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)-4-(2-morpholin-4-yl-2-oxoethyl)-8-pyridin-3-yl-11-[2-(trifluoromethyl)phenyl]-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)-4-(2-morpholin-4-yl-2-oxoethyl)-8-pyridin-3-yl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 19249492) is (1R,8R,9R)-4-(2-morpholin-4-yl-2-oxoethyl)-8-pyridin-3-yl-11-[2-(trifluoromethyl)phenyl]-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)-4-(2-morpholin-4-yl-2-oxoethyl)-8-pyridin-3-yl-11-[2-(trifluoromethyl)phenyl]-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)-4-(2-morpholin-4-yl-2-oxoethyl)-8-pyridin-3-yl-11-[2-(trifluoromethyl)phenyl]-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](c1cccnc1)[C@@H]1C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]1S2)N1CCOCC1.

What is the InChIKey of (1R,8R,9R)-4-(2-morpholin-4-yl-2-oxoethyl)-8-pyridin-3-yl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The InChIKey is VHKQQMUTGPTZEG-SLFFLAALSA-N. The full InChI is InChI=1S/C26H21F3N4O5S2/c27-26(28,29)15-5-1-2-6-16(15)33-22(35)19-18(14-4-3-7-30-12-14)21-24(39-20(19)23(33)36)32(25(37)40-21)13-17(34)31-8-10-38-11-9-31/h1-7,12,18-20H,8-11,13H2/t18-,19-,20+/m0/s1.

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

(1R,8R,9R)-4-(2-morpholin-4-yl-2-oxoethyl)-8-pyridin-3-yl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione has a molecular weight of 590.61 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,8R,9R)-4-(2-morpholin-4-yl-2-oxoethyl)-8-pyridin-3-yl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is sourced from PubChem (CID 19249492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).