4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane

C20H21NO4 — CID 556789

IUPAC4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane
SMILESc1ccc(C2OCC3NC4COC(c5ccccc5)OC4C3O2)cc1
InChIInChI=1S/C20H21NO4/c1-3-7-13(8-4-1)19-22-11-15-17(24-19)18-16(21-15)12-23-20(25-18)14-9-5-2-6-10-14/h1-10,15-21H,11-12H2
InChIKeyTZZNORDFNLLOEI-UHFFFAOYSA-N
MW339.39 g/mol
LogP2.56
Rot. Bonds2

About 4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane

4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane (PubChem CID 556789) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane.

Molecular Properties

Compound Name4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane
PubChem CID556789
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane
SMILESc1ccc(C2OCC3NC4COC(c5ccccc5)OC4C3O2)cc1
InChIInChI=1S/C20H21NO4/c1-3-7-13(8-4-1)19-22-11-15-17(24-19)18-16(21-15)12-23-20(25-18)14-9-5-2-6-10-14/h1-10,15-21H,11-12H2
InChIKeyTZZNORDFNLLOEI-UHFFFAOYSA-N
XLogP2.56
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane?
The IUPAC name of 4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane (CID 556789) is 4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane.
What is the SMILES notation for 4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane?
The canonical SMILES for 4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane is c1ccc(C2OCC3NC4COC(c5ccccc5)OC4C3O2)cc1.
What is the InChIKey of 4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane?
The InChIKey is TZZNORDFNLLOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-3-7-13(8-4-1)19-22-11-15-17(24-19)18-16(21-15)12-23-20(25-18)14-9-5-2-6-10-14/h1-10,15-21H,11-12H2.
What are the key properties of 4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane?
4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane has a molecular weight of 339.39 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane is sourced from PubChem (CID 556789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).