4-hydroxy-3-(2,4,6-trimethylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

C21H21NO2 — CID 54680629

IUPAC4-hydroxy-3-(2,4,6-trimethylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESCc1cc(C)c(-c2c(O)c3cccc4c3n(c2=O)CCC4)c(C)c1
InChIInChI=1S/C21H21NO2/c1-12-10-13(2)17(14(3)11-12)18-20(23)16-8-4-6-15-7-5-9-22(19(15)16)21(18)24/h4,6,8,10-11,23H,5,7,9H2,1-3H3
InChIKeyZYKRRWSKRVMRNJ-UHFFFAOYSA-N
MW319.40 g/mol
LogP4.25
Rot. Bonds1

About 4-hydroxy-3-(2,4,6-trimethylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

4-hydroxy-3-(2,4,6-trimethylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 54680629) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is 4-hydroxy-3-(2,4,6-trimethylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-(2,4,6-trimethylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
PubChem CID54680629
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Name4-hydroxy-3-(2,4,6-trimethylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESCc1cc(C)c(-c2c(O)c3cccc4c3n(c2=O)CCC4)c(C)c1
InChIInChI=1S/C21H21NO2/c1-12-10-13(2)17(14(3)11-12)18-20(23)16-8-4-6-15-7-5-9-22(19(15)16)21(18)24/h4,6,8,10-11,23H,5,7,9H2,1-3H3
InChIKeyZYKRRWSKRVMRNJ-UHFFFAOYSA-N
XLogP4.25
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(2,4,6-trimethylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The IUPAC name of 4-hydroxy-3-(2,4,6-trimethylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 54680629) is 4-hydroxy-3-(2,4,6-trimethylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.
What is the SMILES notation for 4-hydroxy-3-(2,4,6-trimethylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The canonical SMILES for 4-hydroxy-3-(2,4,6-trimethylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is Cc1cc(C)c(-c2c(O)c3cccc4c3n(c2=O)CCC4)c(C)c1.
What is the InChIKey of 4-hydroxy-3-(2,4,6-trimethylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The InChIKey is ZYKRRWSKRVMRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2/c1-12-10-13(2)17(14(3)11-12)18-20(23)16-8-4-6-15-7-5-9-22(19(15)16)21(18)24/h4,6,8,10-11,23H,5,7,9H2,1-3H3.
What are the key properties of 4-hydroxy-3-(2,4,6-trimethylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
4-hydroxy-3-(2,4,6-trimethylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one has a molecular weight of 319.40 g/mol, XLogP of 4.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(2,4,6-trimethylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is sourced from PubChem (CID 54680629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).