6-benzyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid

C18H13N3O3 — CID 4961888

IUPAC6-benzyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid
SMILESO=C(O)c1cc2c(=O)n3ccccc3nc2n1Cc1ccccc1
InChIInChI=1S/C18H13N3O3/c22-17-13-10-14(18(23)24)21(11-12-6-2-1-3-7-12)16(13)19-15-8-4-5-9-20(15)17/h1-10H,11H2,(H,23,24)
InChIKeyJGKUVEBUQZYNGR-UHFFFAOYSA-N
MW319.32 g/mol
LogP2.40
Rot. Bonds3

About 6-benzyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid

6-benzyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid (PubChem CID 4961888) has the molecular formula C18H13N3O3 and a molecular weight of 319.32 g/mol. Its IUPAC name is 6-benzyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid.

Molecular Properties

Compound Name6-benzyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid
PubChem CID4961888
Molecular FormulaC18H13N3O3
Molecular Weight319.32 g/mol
Exact Mass319.10
IUPAC Name6-benzyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid
SMILESO=C(O)c1cc2c(=O)n3ccccc3nc2n1Cc1ccccc1
InChIInChI=1S/C18H13N3O3/c22-17-13-10-14(18(23)24)21(11-12-6-2-1-3-7-12)16(13)19-15-8-4-5-9-20(15)17/h1-10H,11H2,(H,23,24)
InChIKeyJGKUVEBUQZYNGR-UHFFFAOYSA-N
XLogP2.40
TPSA76.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid?
The IUPAC name of 6-benzyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid (CID 4961888) is 6-benzyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid.
What is the SMILES notation for 6-benzyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid?
The canonical SMILES for 6-benzyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid is O=C(O)c1cc2c(=O)n3ccccc3nc2n1Cc1ccccc1.
What is the InChIKey of 6-benzyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid?
The InChIKey is JGKUVEBUQZYNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O3/c22-17-13-10-14(18(23)24)21(11-12-6-2-1-3-7-12)16(13)19-15-8-4-5-9-20(15)17/h1-10H,11H2,(H,23,24).
What are the key properties of 6-benzyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid?
6-benzyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid has a molecular weight of 319.32 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid is sourced from PubChem (CID 4961888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).