5-(2,2,2-trifluoroethoxy)-2,4,6,8,17,24-hexazatricyclo[17.2.2.13,7]tetracosa-1(21),3,5,7(24),19,22-hexaen-18-one

C20H25F3N6O2 — CID 51039274

IUPAC5-(2,2,2-trifluoroethoxy)-2,4,6,8,17,24-hexazatricyclo[17.2.2.13,7]tetracosa-1(21),3,5,7(24),19,22-hexaen-18-one
SMILESO=C1NCCCCCCCCNc2nc(nc(OCC(F)(F)F)n2)Nc2ccc1cc2
InChIInChI=1S/C20H25F3N6O2/c21-20(22,23)13-31-19-28-17-25-12-6-4-2-1-3-5-11-24-16(30)14-7-9-15(10-8-14)26-18(27-17)29-19/h7-10H,1-6,11-13H2,(H,24,30)(H2,25,26,27,28,29)
InChIKeyDWQGLVLLKCTTKU-UHFFFAOYSA-N
MW438.45 g/mol
LogP4.05
Rot. Bonds2

About 5-(2,2,2-trifluoroethoxy)-2,4,6,8,17,24-hexazatricyclo[17.2.2.13,7]tetracosa-1(21),3,5,7(24),19,22-hexaen-18-one

5-(2,2,2-trifluoroethoxy)-2,4,6,8,17,24-hexazatricyclo[17.2.2.13,7]tetracosa-1(21),3,5,7(24),19,22-hexaen-18-one (PubChem CID 51039274) has the molecular formula C20H25F3N6O2 and a molecular weight of 438.45 g/mol. Its IUPAC name is 5-(2,2,2-trifluoroethoxy)-2,4,6,8,17,24-hexazatricyclo[17.2.2.13,7]tetracosa-1(21),3,5,7(24),19,22-hexaen-18-one.

Molecular Properties

Compound Name5-(2,2,2-trifluoroethoxy)-2,4,6,8,17,24-hexazatricyclo[17.2.2.13,7]tetracosa-1(21),3,5,7(24),19,22-hexaen-18-one
PubChem CID51039274
Molecular FormulaC20H25F3N6O2
Molecular Weight438.45 g/mol
Exact Mass438.20
IUPAC Name5-(2,2,2-trifluoroethoxy)-2,4,6,8,17,24-hexazatricyclo[17.2.2.13,7]tetracosa-1(21),3,5,7(24),19,22-hexaen-18-one
SMILESO=C1NCCCCCCCCNc2nc(nc(OCC(F)(F)F)n2)Nc2ccc1cc2
InChIInChI=1S/C20H25F3N6O2/c21-20(22,23)13-31-19-28-17-25-12-6-4-2-1-3-5-11-24-16(30)14-7-9-15(10-8-14)26-18(27-17)29-19/h7-10H,1-6,11-13H2,(H,24,30)(H2,25,26,27,28,29)
InChIKeyDWQGLVLLKCTTKU-UHFFFAOYSA-N
XLogP4.05
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-(2,2,2-trifluoroethoxy)-2,4,6,8,17,24-hexazatricyclo[17.2.2.13,7]tetracosa-1(21),3,5,7(24),19,22-hexaen-18-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2,2-trifluoroethoxy)-2,4,6,8,17,24-hexazatricyclo[17.2.2.13,7]tetracosa-1(21),3,5,7(24),19,22-hexaen-18-one?
The IUPAC name of 5-(2,2,2-trifluoroethoxy)-2,4,6,8,17,24-hexazatricyclo[17.2.2.13,7]tetracosa-1(21),3,5,7(24),19,22-hexaen-18-one (CID 51039274) is 5-(2,2,2-trifluoroethoxy)-2,4,6,8,17,24-hexazatricyclo[17.2.2.13,7]tetracosa-1(21),3,5,7(24),19,22-hexaen-18-one.
What is the SMILES notation for 5-(2,2,2-trifluoroethoxy)-2,4,6,8,17,24-hexazatricyclo[17.2.2.13,7]tetracosa-1(21),3,5,7(24),19,22-hexaen-18-one?
The canonical SMILES for 5-(2,2,2-trifluoroethoxy)-2,4,6,8,17,24-hexazatricyclo[17.2.2.13,7]tetracosa-1(21),3,5,7(24),19,22-hexaen-18-one is O=C1NCCCCCCCCNc2nc(nc(OCC(F)(F)F)n2)Nc2ccc1cc2.
What is the InChIKey of 5-(2,2,2-trifluoroethoxy)-2,4,6,8,17,24-hexazatricyclo[17.2.2.13,7]tetracosa-1(21),3,5,7(24),19,22-hexaen-18-one?
The InChIKey is DWQGLVLLKCTTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N6O2/c21-20(22,23)13-31-19-28-17-25-12-6-4-2-1-3-5-11-24-16(30)14-7-9-15(10-8-14)26-18(27-17)29-19/h7-10H,1-6,11-13H2,(H,24,30)(H2,25,26,27,28,29).
What are the key properties of 5-(2,2,2-trifluoroethoxy)-2,4,6,8,17,24-hexazatricyclo[17.2.2.13,7]tetracosa-1(21),3,5,7(24),19,22-hexaen-18-one?
5-(2,2,2-trifluoroethoxy)-2,4,6,8,17,24-hexazatricyclo[17.2.2.13,7]tetracosa-1(21),3,5,7(24),19,22-hexaen-18-one has a molecular weight of 438.45 g/mol, XLogP of 4.05, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2,2-trifluoroethoxy)-2,4,6,8,17,24-hexazatricyclo[17.2.2.13,7]tetracosa-1(21),3,5,7(24),19,22-hexaen-18-one is sourced from PubChem (CID 51039274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).