6-propanoyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-3-one

C14H16N2O2 — CID 25143890

IUPAC6-propanoyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-3-one
SMILESCCC(=O)N1CCc2cccc3c2C1CC(=O)N3
InChIInChI=1S/C14H16N2O2/c1-2-13(18)16-7-6-9-4-3-5-10-14(9)11(16)8-12(17)15-10/h3-5,11H,2,6-8H2,1H3,(H,15,17)
InChIKeyPBTJRERYIQCNAQ-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.86
Rot. Bonds1

About 6-propanoyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-3-one

6-propanoyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-3-one (PubChem CID 25143890) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 6-propanoyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-3-one.

Molecular Properties

Compound Name6-propanoyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-3-one
PubChem CID25143890
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name6-propanoyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-3-one
SMILESCCC(=O)N1CCc2cccc3c2C1CC(=O)N3
InChIInChI=1S/C14H16N2O2/c1-2-13(18)16-7-6-9-4-3-5-10-14(9)11(16)8-12(17)15-10/h3-5,11H,2,6-8H2,1H3,(H,15,17)
InChIKeyPBTJRERYIQCNAQ-UHFFFAOYSA-N
XLogP1.86
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-propanoyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-3-one?
The IUPAC name of 6-propanoyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-3-one (CID 25143890) is 6-propanoyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-3-one.
What is the SMILES notation for 6-propanoyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-3-one?
The canonical SMILES for 6-propanoyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-3-one is CCC(=O)N1CCc2cccc3c2C1CC(=O)N3.
What is the InChIKey of 6-propanoyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-3-one?
The InChIKey is PBTJRERYIQCNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-2-13(18)16-7-6-9-4-3-5-10-14(9)11(16)8-12(17)15-10/h3-5,11H,2,6-8H2,1H3,(H,15,17).
What are the key properties of 6-propanoyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-3-one?
6-propanoyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-3-one has a molecular weight of 244.29 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propanoyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-3-one is sourced from PubChem (CID 25143890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).