2-oxo-6-(pyridin-2-ylmethylidene)-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene-12-carboxylic acid

C18H13N3O3 — CID 54495797

IUPAC2-oxo-6-(pyridin-2-ylmethylidene)-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene-12-carboxylic acid
SMILESO=C(O)c1ccc2nc3c(c(=O)n2c1)CCC3=Cc1ccccn1
InChIInChI=1S/C18H13N3O3/c22-17-14-6-4-11(9-13-3-1-2-8-19-13)16(14)20-15-7-5-12(18(23)24)10-21(15)17/h1-3,5,7-10H,4,6H2,(H,23,24)
InChIKeyXYZPDPOXMGLCQL-UHFFFAOYSA-N
MW319.32 g/mol
LogP2.27
Rot. Bonds2

About 2-oxo-6-(pyridin-2-ylmethylidene)-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene-12-carboxylic acid

2-oxo-6-(pyridin-2-ylmethylidene)-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene-12-carboxylic acid (PubChem CID 54495797) has the molecular formula C18H13N3O3 and a molecular weight of 319.32 g/mol. Its IUPAC name is 2-oxo-6-(pyridin-2-ylmethylidene)-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene-12-carboxylic acid.

Molecular Properties

Compound Name2-oxo-6-(pyridin-2-ylmethylidene)-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene-12-carboxylic acid
PubChem CID54495797
Molecular FormulaC18H13N3O3
Molecular Weight319.32 g/mol
Exact Mass319.10
IUPAC Name2-oxo-6-(pyridin-2-ylmethylidene)-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene-12-carboxylic acid
SMILESO=C(O)c1ccc2nc3c(c(=O)n2c1)CCC3=Cc1ccccn1
InChIInChI=1S/C18H13N3O3/c22-17-14-6-4-11(9-13-3-1-2-8-19-13)16(14)20-15-7-5-12(18(23)24)10-21(15)17/h1-3,5,7-10H,4,6H2,(H,23,24)
InChIKeyXYZPDPOXMGLCQL-UHFFFAOYSA-N
XLogP2.27
TPSA84.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-6-(pyridin-2-ylmethylidene)-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene-12-carboxylic acid?
The IUPAC name of 2-oxo-6-(pyridin-2-ylmethylidene)-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene-12-carboxylic acid (CID 54495797) is 2-oxo-6-(pyridin-2-ylmethylidene)-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene-12-carboxylic acid.
What is the SMILES notation for 2-oxo-6-(pyridin-2-ylmethylidene)-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene-12-carboxylic acid?
The canonical SMILES for 2-oxo-6-(pyridin-2-ylmethylidene)-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene-12-carboxylic acid is O=C(O)c1ccc2nc3c(c(=O)n2c1)CCC3=Cc1ccccn1.
What is the InChIKey of 2-oxo-6-(pyridin-2-ylmethylidene)-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene-12-carboxylic acid?
The InChIKey is XYZPDPOXMGLCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O3/c22-17-14-6-4-11(9-13-3-1-2-8-19-13)16(14)20-15-7-5-12(18(23)24)10-21(15)17/h1-3,5,7-10H,4,6H2,(H,23,24).
What are the key properties of 2-oxo-6-(pyridin-2-ylmethylidene)-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene-12-carboxylic acid?
2-oxo-6-(pyridin-2-ylmethylidene)-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene-12-carboxylic acid has a molecular weight of 319.32 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-6-(pyridin-2-ylmethylidene)-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene-12-carboxylic acid is sourced from PubChem (CID 54495797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).