2,4,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one

C9H8N4O — CID 135577973

IUPAC2,4,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one
SMILESO=c1c2cccnc2nc2n1CCN2
InChIInChI=1S/C9H8N4O/c14-8-6-2-1-3-10-7(6)12-9-11-4-5-13(8)9/h1-3H,4-5H2,(H,10,11,12)
InChIKeyXHMYYIKIHJSNHL-UHFFFAOYSA-N
MW188.19 g/mol
LogP0.22
Rot. Bonds

About 2,4,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one

2,4,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one (PubChem CID 135577973) has the molecular formula C9H8N4O and a molecular weight of 188.19 g/mol. Its IUPAC name is 2,4,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one.

Molecular Properties

Compound Name2,4,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one
PubChem CID135577973
Molecular FormulaC9H8N4O
Molecular Weight188.19 g/mol
Exact Mass188.07
IUPAC Name2,4,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one
SMILESO=c1c2cccnc2nc2n1CCN2
InChIInChI=1S/C9H8N4O/c14-8-6-2-1-3-10-7(6)12-9-11-4-5-13(8)9/h1-3H,4-5H2,(H,10,11,12)
InChIKeyXHMYYIKIHJSNHL-UHFFFAOYSA-N
XLogP0.22
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.19
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2,4,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one?
The IUPAC name of 2,4,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one (CID 135577973) is 2,4,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one.
What is the SMILES notation for 2,4,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one?
The canonical SMILES for 2,4,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one is O=c1c2cccnc2nc2n1CCN2.
What is the InChIKey of 2,4,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one?
The InChIKey is XHMYYIKIHJSNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O/c14-8-6-2-1-3-10-7(6)12-9-11-4-5-13(8)9/h1-3H,4-5H2,(H,10,11,12).
What are the key properties of 2,4,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one?
2,4,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one has a molecular weight of 188.19 g/mol, XLogP of 0.22, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one is sourced from PubChem (CID 135577973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).