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

C16H19NO2 — CID 54686741

IUPAC3-butyl-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESCCCCc1c(O)c2cccc3c2n(c1=O)CCC3
InChIInChI=1S/C16H19NO2/c1-2-3-8-13-15(18)12-9-4-6-11-7-5-10-17(14(11)12)16(13)19/h4,6,9,18H,2-3,5,7-8,10H2,1H3
InChIKeyJGXDAHRUEJXFTI-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.00
Rot. Bonds3

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

3-butyl-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 54686741) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 3-butyl-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

Molecular Properties

Compound Name3-butyl-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
PubChem CID54686741
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name3-butyl-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESCCCCc1c(O)c2cccc3c2n(c1=O)CCC3
InChIInChI=1S/C16H19NO2/c1-2-3-8-13-15(18)12-9-4-6-11-7-5-10-17(14(11)12)16(13)19/h4,6,9,18H,2-3,5,7-8,10H2,1H3
InChIKeyJGXDAHRUEJXFTI-UHFFFAOYSA-N
XLogP3.00
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The IUPAC name of 3-butyl-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 54686741) is 3-butyl-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.
What is the SMILES notation for 3-butyl-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The canonical SMILES for 3-butyl-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is CCCCc1c(O)c2cccc3c2n(c1=O)CCC3.
What is the InChIKey of 3-butyl-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The InChIKey is JGXDAHRUEJXFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-2-3-8-13-15(18)12-9-4-6-11-7-5-10-17(14(11)12)16(13)19/h4,6,9,18H,2-3,5,7-8,10H2,1H3.
What are the key properties of 3-butyl-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
3-butyl-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one has a molecular weight of 257.33 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is sourced from PubChem (CID 54686741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).