5-(2,2,2-trifluoroethoxy)-2,4,6,8,12,17,24-heptazatricyclo[17.2.2.13,7]tetracosa-1(21),3,5,7(24),19,22-hexaen-18-one

C19H24F3N7O2 — CID 56963632

IUPAC5-(2,2,2-trifluoroethoxy)-2,4,6,8,12,17,24-heptazatricyclo[17.2.2.13,7]tetracosa-1(21),3,5,7(24),19,22-hexaen-18-one
SMILESO=C1NCCCCNCCCNc2nc(nc(OCC(F)(F)F)n2)Nc2ccc1cc2
InChIInChI=1S/C19H24F3N7O2/c20-19(21,22)12-31-18-28-16-25-11-3-9-23-8-1-2-10-24-15(30)13-4-6-14(7-5-13)26-17(27-16)29-18/h4-7,23H,1-3,8-12H2,(H,24,30)(H2,25,26,27,28,29)
InChIKeyQFYJZDWHTOFVPX-UHFFFAOYSA-N
MW439.44 g/mol
LogP2.47
Rot. Bonds2

About 5-(2,2,2-trifluoroethoxy)-2,4,6,8,12,17,24-heptazatricyclo[17.2.2.13,7]tetracosa-1(21),3,5,7(24),19,22-hexaen-18-one

5-(2,2,2-trifluoroethoxy)-2,4,6,8,12,17,24-heptazatricyclo[17.2.2.13,7]tetracosa-1(21),3,5,7(24),19,22-hexaen-18-one (PubChem CID 56963632) has the molecular formula C19H24F3N7O2 and a molecular weight of 439.44 g/mol. Its IUPAC name is 5-(2,2,2-trifluoroethoxy)-2,4,6,8,12,17,24-heptazatricyclo[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)-2,4,6,8,12,17,24-heptazatricyclo[17.2.2.13,7]tetracosa-1(21),3,5,7(24),19,22-hexaen-18-one
PubChem CID56963632
Molecular FormulaC19H24F3N7O2
Molecular Weight439.44 g/mol
Exact Mass439.19
IUPAC Name5-(2,2,2-trifluoroethoxy)-2,4,6,8,12,17,24-heptazatricyclo[17.2.2.13,7]tetracosa-1(21),3,5,7(24),19,22-hexaen-18-one
SMILESO=C1NCCCCNCCCNc2nc(nc(OCC(F)(F)F)n2)Nc2ccc1cc2
InChIInChI=1S/C19H24F3N7O2/c20-19(21,22)12-31-18-28-16-25-11-3-9-23-8-1-2-10-24-15(30)13-4-6-14(7-5-13)26-17(27-16)29-18/h4-7,23H,1-3,8-12H2,(H,24,30)(H2,25,26,27,28,29)
InChIKeyQFYJZDWHTOFVPX-UHFFFAOYSA-N
XLogP2.47
TPSA113.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 5-(2,2,2-trifluoroethoxy)-2,4,6,8,12,17,24-heptazatricyclo[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)-2,4,6,8,12,17,24-heptazatricyclo[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)-2,4,6,8,12,17,24-heptazatricyclo[17.2.2.13,7]tetracosa-1(21),3,5,7(24),19,22-hexaen-18-one (CID 56963632) is 5-(2,2,2-trifluoroethoxy)-2,4,6,8,12,17,24-heptazatricyclo[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)-2,4,6,8,12,17,24-heptazatricyclo[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)-2,4,6,8,12,17,24-heptazatricyclo[17.2.2.13,7]tetracosa-1(21),3,5,7(24),19,22-hexaen-18-one is O=C1NCCCCNCCCNc2nc(nc(OCC(F)(F)F)n2)Nc2ccc1cc2.
What is the InChIKey of 5-(2,2,2-trifluoroethoxy)-2,4,6,8,12,17,24-heptazatricyclo[17.2.2.13,7]tetracosa-1(21),3,5,7(24),19,22-hexaen-18-one?
The InChIKey is QFYJZDWHTOFVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N7O2/c20-19(21,22)12-31-18-28-16-25-11-3-9-23-8-1-2-10-24-15(30)13-4-6-14(7-5-13)26-17(27-16)29-18/h4-7,23H,1-3,8-12H2,(H,24,30)(H2,25,26,27,28,29).
What are the key properties of 5-(2,2,2-trifluoroethoxy)-2,4,6,8,12,17,24-heptazatricyclo[17.2.2.13,7]tetracosa-1(21),3,5,7(24),19,22-hexaen-18-one?
5-(2,2,2-trifluoroethoxy)-2,4,6,8,12,17,24-heptazatricyclo[17.2.2.13,7]tetracosa-1(21),3,5,7(24),19,22-hexaen-18-one has a molecular weight of 439.44 g/mol, XLogP of 2.47, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2,2-trifluoroethoxy)-2,4,6,8,12,17,24-heptazatricyclo[17.2.2.13,7]tetracosa-1(21),3,5,7(24),19,22-hexaen-18-one is sourced from PubChem (CID 56963632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).