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

C27H22F3N3O5S2 — CID 19249488

About (1R,8R,9R)-4-(2-morpholin-4-yl-2-oxoethyl)-8-phenyl-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-phenyl-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 19249488) has the molecular formula C27H22F3N3O5S2 and a molecular weight of 589.62 g/mol. Its IUPAC name is (1R,8R,9R)-4-(2-morpholin-4-yl-2-oxoethyl)-8-phenyl-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-phenyl-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: 19249488
• Molecular Formula: C27H22F3N3O5S2
• Molecular Weight: 589.62 g/mol
• Exact Mass: 589.10
• IUPAC Name: (1R,8R,9R)-4-(2-morpholin-4-yl-2-oxoethyl)-8-phenyl-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](c1ccccc1)[C@@H]1C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]1S2)N1CCOCC1
• InChI: InChI=1S/C27H22F3N3O5S2/c28-27(29,30)16-8-4-5-9-17(16)33-23(35)20-19(15-6-2-1-3-7-15)22-25(39-21(20)24(33)36)32(26(37)40-22)14-18(34)31-10-12-38-13-11-31/h1-9,19-21H,10-14H2/t19-,20-,21+/m0/s1
• InChIKey: GGNRZPMPEXLTBL-PCCBWWKXSA-N
• XLogP: 3.58
• TPSA: 88.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.62
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-phenyl-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-phenyl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 19249488) is (1R,8R,9R)-4-(2-morpholin-4-yl-2-oxoethyl)-8-phenyl-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-phenyl-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-phenyl-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](c1ccccc1)[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-phenyl-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 GGNRZPMPEXLTBL-PCCBWWKXSA-N. The full InChI is InChI=1S/C27H22F3N3O5S2/c28-27(29,30)16-8-4-5-9-17(16)33-23(35)20-19(15-6-2-1-3-7-15)22-25(39-21(20)24(33)36)32(26(37)40-22)14-18(34)31-10-12-38-13-11-31/h1-9,19-21H,10-14H2/t19-,20-,21+/m0/s1.

What are the key properties of (1R,8R,9R)-4-(2-morpholin-4-yl-2-oxoethyl)-8-phenyl-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-phenyl-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 589.62 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,8R,9R)-4-(2-morpholin-4-yl-2-oxoethyl)-8-phenyl-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 19249488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).