11-(4-oxo-1H-pyridin-3-yl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C12H7N7O2 — CID 66505742

IUPAC11-(4-oxo-1H-pyridin-3-yl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESO=c1cc[nH]cc1-n1ccc2c(nnc3ncnn32)c1=O
InChIInChI=1S/C12H7N7O2/c20-9-1-3-13-5-8(9)18-4-2-7-10(11(18)21)16-17-12-14-6-15-19(7)12/h1-6H,(H,13,20)
InChIKeyWMFWKGVQAONEPV-UHFFFAOYSA-N
MW281.24 g/mol
LogP-0.49
Rot. Bonds1

About 11-(4-oxo-1H-pyridin-3-yl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

11-(4-oxo-1H-pyridin-3-yl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 66505742) has the molecular formula C12H7N7O2 and a molecular weight of 281.24 g/mol. Its IUPAC name is 11-(4-oxo-1H-pyridin-3-yl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name11-(4-oxo-1H-pyridin-3-yl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID66505742
Molecular FormulaC12H7N7O2
Molecular Weight281.24 g/mol
Exact Mass281.07
IUPAC Name11-(4-oxo-1H-pyridin-3-yl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESO=c1cc[nH]cc1-n1ccc2c(nnc3ncnn32)c1=O
InChIInChI=1S/C12H7N7O2/c20-9-1-3-13-5-8(9)18-4-2-7-10(11(18)21)16-17-12-14-6-15-19(7)12/h1-6H,(H,13,20)
InChIKeyWMFWKGVQAONEPV-UHFFFAOYSA-N
XLogP-0.49
TPSA110.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.24
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 11-(4-oxo-1H-pyridin-3-yl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(4-oxo-1H-pyridin-3-yl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 11-(4-oxo-1H-pyridin-3-yl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 66505742) is 11-(4-oxo-1H-pyridin-3-yl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 11-(4-oxo-1H-pyridin-3-yl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 11-(4-oxo-1H-pyridin-3-yl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is O=c1cc[nH]cc1-n1ccc2c(nnc3ncnn32)c1=O.
What is the InChIKey of 11-(4-oxo-1H-pyridin-3-yl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is WMFWKGVQAONEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N7O2/c20-9-1-3-13-5-8(9)18-4-2-7-10(11(18)21)16-17-12-14-6-15-19(7)12/h1-6H,(H,13,20).
What are the key properties of 11-(4-oxo-1H-pyridin-3-yl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
11-(4-oxo-1H-pyridin-3-yl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 281.24 g/mol, XLogP of -0.49, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-oxo-1H-pyridin-3-yl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 66505742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).