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

C23H22F3N3O5S2 — CID 16636900

IUPAC8,8-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
SMILESCC1(C)c2sc(=O)n(CC(=O)N3CCOCC3)c2SC2C(=O)N(c3ccccc3C(F)(F)F)C(=O)C21
InChIInChI=1S/C23H22F3N3O5S2/c1-22(2)15-16(19(32)29(18(15)31)13-6-4-3-5-12(13)23(24,25)26)35-20-17(22)36-21(33)28(20)11-14(30)27-7-9-34-10-8-27/h3-6,15-16H,7-11H2,1-2H3
InChIKeyFWPKSEWAUGALAW-UHFFFAOYSA-N
MW541.57 g/mol
LogP2.73
Rot. Bonds3

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

8,8-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-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 16636900) has the molecular formula C23H22F3N3O5S2 and a molecular weight of 541.57 g/mol. Its IUPAC name is 8,8-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-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 Name8,8-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
PubChem CID16636900
Molecular FormulaC23H22F3N3O5S2
Molecular Weight541.57 g/mol
Exact Mass541.10
IUPAC Name8,8-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
SMILESCC1(C)c2sc(=O)n(CC(=O)N3CCOCC3)c2SC2C(=O)N(c3ccccc3C(F)(F)F)C(=O)C21
InChIInChI=1S/C23H22F3N3O5S2/c1-22(2)15-16(19(32)29(18(15)31)13-6-4-3-5-12(13)23(24,25)26)35-20-17(22)36-21(33)28(20)11-14(30)27-7-9-34-10-8-27/h3-6,15-16H,7-11H2,1-2H3
InChIKeyFWPKSEWAUGALAW-UHFFFAOYSA-N
XLogP2.73
TPSA88.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.57
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 8,8-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-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 8,8-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 16636900) is 8,8-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-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 8,8-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-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 8,8-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is CC1(C)c2sc(=O)n(CC(=O)N3CCOCC3)c2SC2C(=O)N(c3ccccc3C(F)(F)F)C(=O)C21.
What is the InChIKey of 8,8-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-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 FWPKSEWAUGALAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O5S2/c1-22(2)15-16(19(32)29(18(15)31)13-6-4-3-5-12(13)23(24,25)26)35-20-17(22)36-21(33)28(20)11-14(30)27-7-9-34-10-8-27/h3-6,15-16H,7-11H2,1-2H3.
What are the key properties of 8,8-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
8,8-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-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 541.57 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-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 16636900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).