(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl) benzoate

C19H15NO3 — CID 2786128

IUPAC(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl) benzoate
SMILESO=C(Oc1cc(=O)n2c3c(cccc13)CCC2)c1ccccc1
InChIInChI=1S/C19H15NO3/c21-17-12-16(23-19(22)14-6-2-1-3-7-14)15-10-4-8-13-9-5-11-20(17)18(13)15/h1-4,6-8,10,12H,5,9,11H2
InChIKeyPKCFWPPMWXRPOQ-UHFFFAOYSA-N
MW305.33 g/mol
LogP3.17
Rot. Bonds2

About (2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl) benzoate

(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl) benzoate (PubChem CID 2786128) has the molecular formula C19H15NO3 and a molecular weight of 305.33 g/mol. Its IUPAC name is (2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl) benzoate.

Molecular Properties

Compound Name(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl) benzoate
PubChem CID2786128
Molecular FormulaC19H15NO3
Molecular Weight305.33 g/mol
Exact Mass305.11
IUPAC Name(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl) benzoate
SMILESO=C(Oc1cc(=O)n2c3c(cccc13)CCC2)c1ccccc1
InChIInChI=1S/C19H15NO3/c21-17-12-16(23-19(22)14-6-2-1-3-7-14)15-10-4-8-13-9-5-11-20(17)18(13)15/h1-4,6-8,10,12H,5,9,11H2
InChIKeyPKCFWPPMWXRPOQ-UHFFFAOYSA-N
XLogP3.17
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl) benzoate?
The IUPAC name of (2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl) benzoate (CID 2786128) is (2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl) benzoate.
What is the SMILES notation for (2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl) benzoate?
The canonical SMILES for (2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl) benzoate is O=C(Oc1cc(=O)n2c3c(cccc13)CCC2)c1ccccc1.
What is the InChIKey of (2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl) benzoate?
The InChIKey is PKCFWPPMWXRPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO3/c21-17-12-16(23-19(22)14-6-2-1-3-7-14)15-10-4-8-13-9-5-11-20(17)18(13)15/h1-4,6-8,10,12H,5,9,11H2.
What are the key properties of (2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl) benzoate?
(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl) benzoate has a molecular weight of 305.33 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl) benzoate is sourced from PubChem (CID 2786128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).