10-benzyl-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid

C19H18N2O4 — CID 102567329

About 10-benzyl-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid

10-benzyl-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid (PubChem CID 102567329) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is 10-benzyl-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid.

Molecular Properties

• Compound Name: 10-benzyl-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid
• PubChem CID: 102567329
• Molecular Formula: C19H18N2O4
• Molecular Weight: 338.36 g/mol
• Exact Mass: 338.13
• IUPAC Name: 10-benzyl-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid
• SMILES: CC12CC(NC(=O)N1Cc1ccccc1)c1cc(C(=O)O)ccc1O2
• InChI: InChI=1S/C19H18N2O4/c1-19-10-15(14-9-13(17(22)23)7-8-16(14)25-19)20-18(24)21(19)11-12-5-3-2-4-6-12/h2-9,15H,10-11H2,1H3,(H,20,24)(H,22,23)
• InChIKey: UEJCJLMYMDJYOS-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	338.36
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 10-benzyl-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid?

The IUPAC name of 10-benzyl-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid (CID 102567329) is 10-benzyl-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid.

What is the SMILES notation for 10-benzyl-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid?

The canonical SMILES for 10-benzyl-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid is CC12CC(NC(=O)N1Cc1ccccc1)c1cc(C(=O)O)ccc1O2.

What is the InChIKey of 10-benzyl-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid?

The InChIKey is UEJCJLMYMDJYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-19-10-15(14-9-13(17(22)23)7-8-16(14)25-19)20-18(24)21(19)11-12-5-3-2-4-6-12/h2-9,15H,10-11H2,1H3,(H,20,24)(H,22,23).

What are the key properties of 10-benzyl-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid?

10-benzyl-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid has a molecular weight of 338.36 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 10-benzyl-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid is sourced from PubChem (CID 102567329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).