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

C27H21F4N3O5S2 — CID 16558506

IUPAC8-(4-fluorophenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
SMILESO=C(Cn1c2c(sc1=O)C(c1ccc(F)cc1)C1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)C1S2)N1CCOCC1
InChIInChI=1S/C27H21F4N3O5S2/c28-16-6-4-14(5-7-16)19-20-21(24(37)34(23(20)36)17-3-1-2-15(12-17)27(29,30)31)40-25-22(19)41-26(38)33(25)13-18(35)32-8-10-39-11-9-32/h1-7,12,19-21H,8-11,13H2
InChIKeyZPWMVDVNADLIRD-UHFFFAOYSA-N
MW607.61 g/mol
LogP3.72
Rot. Bonds4

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

8-(4-fluorophenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 16558506) has the molecular formula C27H21F4N3O5S2 and a molecular weight of 607.61 g/mol. Its IUPAC name is 8-(4-fluorophenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-[3-(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-(4-fluorophenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
PubChem CID16558506
Molecular FormulaC27H21F4N3O5S2
Molecular Weight607.61 g/mol
Exact Mass607.09
IUPAC Name8-(4-fluorophenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
SMILESO=C(Cn1c2c(sc1=O)C(c1ccc(F)cc1)C1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)C1S2)N1CCOCC1
InChIInChI=1S/C27H21F4N3O5S2/c28-16-6-4-14(5-7-16)19-20-21(24(37)34(23(20)36)17-3-1-2-15(12-17)27(29,30)31)40-25-22(19)41-26(38)33(25)13-18(35)32-8-10-39-11-9-32/h1-7,12,19-21H,8-11,13H2
InChIKeyZPWMVDVNADLIRD-UHFFFAOYSA-N
XLogP3.72
TPSA88.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.61
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 8-(4-fluorophenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-[3-(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-(4-fluorophenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 16558506) is 8-(4-fluorophenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-[3-(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-(4-fluorophenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-[3-(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-(4-fluorophenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-[3-(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(c1ccc(F)cc1)C1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)C1S2)N1CCOCC1.
What is the InChIKey of 8-(4-fluorophenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
The InChIKey is ZPWMVDVNADLIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F4N3O5S2/c28-16-6-4-14(5-7-16)19-20-21(24(37)34(23(20)36)17-3-1-2-15(12-17)27(29,30)31)40-25-22(19)41-26(38)33(25)13-18(35)32-8-10-39-11-9-32/h1-7,12,19-21H,8-11,13H2.
What are the key properties of 8-(4-fluorophenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
8-(4-fluorophenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-[3-(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 607.61 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-fluorophenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-[3-(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 16558506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).