4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide

C12H12N2O2 — CID 70037782

IUPAC4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide
SMILESNC(=O)C1=CN2CCOc3cccc(c32)C1
InChIInChI=1S/C12H12N2O2/c13-12(15)9-6-8-2-1-3-10-11(8)14(7-9)4-5-16-10/h1-3,7H,4-6H2,(H2,13,15)
InChIKeyJRBJIMIYNFLZIK-UHFFFAOYSA-N
MW216.24 g/mol
LogP0.81
Rot. Bonds1

About 4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide

4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide (PubChem CID 70037782) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide.

Molecular Properties

Compound Name4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide
PubChem CID70037782
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide
SMILESNC(=O)C1=CN2CCOc3cccc(c32)C1
InChIInChI=1S/C12H12N2O2/c13-12(15)9-6-8-2-1-3-10-11(8)14(7-9)4-5-16-10/h1-3,7H,4-6H2,(H2,13,15)
InChIKeyJRBJIMIYNFLZIK-UHFFFAOYSA-N
XLogP0.81
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide?
The IUPAC name of 4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide (CID 70037782) is 4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide.
What is the SMILES notation for 4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide?
The canonical SMILES for 4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide is NC(=O)C1=CN2CCOc3cccc(c32)C1.
What is the InChIKey of 4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide?
The InChIKey is JRBJIMIYNFLZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c13-12(15)9-6-8-2-1-3-10-11(8)14(7-9)4-5-16-10/h1-3,7H,4-6H2,(H2,13,15).
What are the key properties of 4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide?
4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide has a molecular weight of 216.24 g/mol, XLogP of 0.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide is sourced from PubChem (CID 70037782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).