1,10,11,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-3,5,7,9,13,15,17,19-octaene-2,12-dione

C16H8N4O2 — CID 1238764

IUPAC1,10,11,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-3,5,7,9,13,15,17,19-octaene-2,12-dione
SMILESO=c1c2c3ccccc3nn2c(=O)c2c3ccccc3nn12
InChIInChI=1S/C16H8N4O2/c21-15-13-9-5-1-3-7-11(9)17-19(13)16(22)14-10-6-2-4-8-12(10)18-20(14)15/h1-8H
InChIKeyAPLQMVNKFGLLBF-UHFFFAOYSA-N
MW288.27 g/mol
LogP1.45
Rot. Bonds

About 1,10,11,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-3,5,7,9,13,15,17,19-octaene-2,12-dione

1,10,11,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-3,5,7,9,13,15,17,19-octaene-2,12-dione (PubChem CID 1238764) has the molecular formula C16H8N4O2 and a molecular weight of 288.27 g/mol. Its IUPAC name is 1,10,11,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-3,5,7,9,13,15,17,19-octaene-2,12-dione.

Molecular Properties

Compound Name1,10,11,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-3,5,7,9,13,15,17,19-octaene-2,12-dione
PubChem CID1238764
Molecular FormulaC16H8N4O2
Molecular Weight288.27 g/mol
Exact Mass288.06
IUPAC Name1,10,11,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-3,5,7,9,13,15,17,19-octaene-2,12-dione
SMILESO=c1c2c3ccccc3nn2c(=O)c2c3ccccc3nn12
InChIInChI=1S/C16H8N4O2/c21-15-13-9-5-1-3-7-11(9)17-19(13)16(22)14-10-6-2-4-8-12(10)18-20(14)15/h1-8H
InChIKeyAPLQMVNKFGLLBF-UHFFFAOYSA-N
XLogP1.45
TPSA68.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1,10,11,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-3,5,7,9,13,15,17,19-octaene-2,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,10,11,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-3,5,7,9,13,15,17,19-octaene-2,12-dione?
The IUPAC name of 1,10,11,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-3,5,7,9,13,15,17,19-octaene-2,12-dione (CID 1238764) is 1,10,11,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-3,5,7,9,13,15,17,19-octaene-2,12-dione.
What is the SMILES notation for 1,10,11,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-3,5,7,9,13,15,17,19-octaene-2,12-dione?
The canonical SMILES for 1,10,11,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-3,5,7,9,13,15,17,19-octaene-2,12-dione is O=c1c2c3ccccc3nn2c(=O)c2c3ccccc3nn12.
What is the InChIKey of 1,10,11,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-3,5,7,9,13,15,17,19-octaene-2,12-dione?
The InChIKey is APLQMVNKFGLLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8N4O2/c21-15-13-9-5-1-3-7-11(9)17-19(13)16(22)14-10-6-2-4-8-12(10)18-20(14)15/h1-8H.
What are the key properties of 1,10,11,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-3,5,7,9,13,15,17,19-octaene-2,12-dione?
1,10,11,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-3,5,7,9,13,15,17,19-octaene-2,12-dione has a molecular weight of 288.27 g/mol, XLogP of 1.45, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10,11,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-3,5,7,9,13,15,17,19-octaene-2,12-dione is sourced from PubChem (CID 1238764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).