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

C14H13NO3 — CID 54683808

IUPAC3-acetyl-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESCC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3
InChIInChI=1S/C14H13NO3/c1-8(16)11-13(17)10-6-2-4-9-5-3-7-15(12(9)10)14(11)18/h2,4,6,17H,3,5,7H2,1H3
InChIKeyLKQXMOXGXKOHCB-UHFFFAOYSA-N
MW243.26 g/mol
LogP1.86
Rot. Bonds1

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

3-acetyl-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 54683808) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is 3-acetyl-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

Molecular Properties

Compound Name3-acetyl-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
PubChem CID54683808
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name3-acetyl-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESCC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3
InChIInChI=1S/C14H13NO3/c1-8(16)11-13(17)10-6-2-4-9-5-3-7-15(12(9)10)14(11)18/h2,4,6,17H,3,5,7H2,1H3
InChIKeyLKQXMOXGXKOHCB-UHFFFAOYSA-N
XLogP1.86
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The IUPAC name of 3-acetyl-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 54683808) is 3-acetyl-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-acetyl-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The canonical SMILES for 3-acetyl-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is CC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3.
What is the InChIKey of 3-acetyl-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The InChIKey is LKQXMOXGXKOHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3/c1-8(16)11-13(17)10-6-2-4-9-5-3-7-15(12(9)10)14(11)18/h2,4,6,17H,3,5,7H2,1H3.
What are the key properties of 3-acetyl-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
3-acetyl-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one has a molecular weight of 243.26 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is sourced from PubChem (CID 54683808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).