5-(2,2,2-trifluoroethoxy)-2,4,6,8,11,14,21-heptazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaen-15-one

C16H18F3N7O2 — CID 51352400

IUPAC5-(2,2,2-trifluoroethoxy)-2,4,6,8,11,14,21-heptazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaen-15-one
SMILESO=C1NCCNCCNc2nc(nc(OCC(F)(F)F)n2)Nc2ccc1cc2
InChIInChI=1S/C16H18F3N7O2/c17-16(18,19)9-28-15-25-13-22-8-6-20-5-7-21-12(27)10-1-3-11(4-2-10)23-14(24-13)26-15/h1-4,20H,5-9H2,(H,21,27)(H2,22,23,24,25,26)
InChIKeyDKNXWSCCUNVCGI-UHFFFAOYSA-N
MW397.36 g/mol
LogP1.30
Rot. Bonds2

About 5-(2,2,2-trifluoroethoxy)-2,4,6,8,11,14,21-heptazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaen-15-one

5-(2,2,2-trifluoroethoxy)-2,4,6,8,11,14,21-heptazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaen-15-one (PubChem CID 51352400) has the molecular formula C16H18F3N7O2 and a molecular weight of 397.36 g/mol. Its IUPAC name is 5-(2,2,2-trifluoroethoxy)-2,4,6,8,11,14,21-heptazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaen-15-one.

Molecular Properties

Compound Name5-(2,2,2-trifluoroethoxy)-2,4,6,8,11,14,21-heptazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaen-15-one
PubChem CID51352400
Molecular FormulaC16H18F3N7O2
Molecular Weight397.36 g/mol
Exact Mass397.15
IUPAC Name5-(2,2,2-trifluoroethoxy)-2,4,6,8,11,14,21-heptazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaen-15-one
SMILESO=C1NCCNCCNc2nc(nc(OCC(F)(F)F)n2)Nc2ccc1cc2
InChIInChI=1S/C16H18F3N7O2/c17-16(18,19)9-28-15-25-13-22-8-6-20-5-7-21-12(27)10-1-3-11(4-2-10)23-14(24-13)26-15/h1-4,20H,5-9H2,(H,21,27)(H2,22,23,24,25,26)
InChIKeyDKNXWSCCUNVCGI-UHFFFAOYSA-N
XLogP1.30
TPSA113.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.36
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-(2,2,2-trifluoroethoxy)-2,4,6,8,11,14,21-heptazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaen-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2,2-trifluoroethoxy)-2,4,6,8,11,14,21-heptazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaen-15-one?
The IUPAC name of 5-(2,2,2-trifluoroethoxy)-2,4,6,8,11,14,21-heptazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaen-15-one (CID 51352400) is 5-(2,2,2-trifluoroethoxy)-2,4,6,8,11,14,21-heptazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaen-15-one.
What is the SMILES notation for 5-(2,2,2-trifluoroethoxy)-2,4,6,8,11,14,21-heptazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaen-15-one?
The canonical SMILES for 5-(2,2,2-trifluoroethoxy)-2,4,6,8,11,14,21-heptazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaen-15-one is O=C1NCCNCCNc2nc(nc(OCC(F)(F)F)n2)Nc2ccc1cc2.
What is the InChIKey of 5-(2,2,2-trifluoroethoxy)-2,4,6,8,11,14,21-heptazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaen-15-one?
The InChIKey is DKNXWSCCUNVCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N7O2/c17-16(18,19)9-28-15-25-13-22-8-6-20-5-7-21-12(27)10-1-3-11(4-2-10)23-14(24-13)26-15/h1-4,20H,5-9H2,(H,21,27)(H2,22,23,24,25,26).
What are the key properties of 5-(2,2,2-trifluoroethoxy)-2,4,6,8,11,14,21-heptazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaen-15-one?
5-(2,2,2-trifluoroethoxy)-2,4,6,8,11,14,21-heptazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaen-15-one has a molecular weight of 397.36 g/mol, XLogP of 1.30, 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)-2,4,6,8,11,14,21-heptazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaen-15-one is sourced from PubChem (CID 51352400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).