1,3,5,8-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),9,11,13(17)-tetraene-4,6-dione

C13H12N4O2 — CID 15378037

IUPAC1,3,5,8-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),9,11,13(17)-tetraene-4,6-dione
SMILESO=c1[nH]c2c(c(=O)[nH]1)Nc1cccc3c1N2CCC3
InChIInChI=1S/C13H12N4O2/c18-12-9-11(15-13(19)16-12)17-6-2-4-7-3-1-5-8(14-9)10(7)17/h1,3,5,14H,2,4,6H2,(H2,15,16,18,19)
InChIKeyCJQRDSMNBCYCPQ-UHFFFAOYSA-N
MW256.26 g/mol
LogP1.20
Rot. Bonds

About 1,3,5,8-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),9,11,13(17)-tetraene-4,6-dione

1,3,5,8-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),9,11,13(17)-tetraene-4,6-dione (PubChem CID 15378037) has the molecular formula C13H12N4O2 and a molecular weight of 256.26 g/mol. Its IUPAC name is 1,3,5,8-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),9,11,13(17)-tetraene-4,6-dione.

Molecular Properties

Compound Name1,3,5,8-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),9,11,13(17)-tetraene-4,6-dione
PubChem CID15378037
Molecular FormulaC13H12N4O2
Molecular Weight256.26 g/mol
Exact Mass256.10
IUPAC Name1,3,5,8-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),9,11,13(17)-tetraene-4,6-dione
SMILESO=c1[nH]c2c(c(=O)[nH]1)Nc1cccc3c1N2CCC3
InChIInChI=1S/C13H12N4O2/c18-12-9-11(15-13(19)16-12)17-6-2-4-7-3-1-5-8(14-9)10(7)17/h1,3,5,14H,2,4,6H2,(H2,15,16,18,19)
InChIKeyCJQRDSMNBCYCPQ-UHFFFAOYSA-N
XLogP1.20
TPSA80.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1,3,5,8-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),9,11,13(17)-tetraene-4,6-dione 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 1,3,5,8-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),9,11,13(17)-tetraene-4,6-dione?
The IUPAC name of 1,3,5,8-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),9,11,13(17)-tetraene-4,6-dione (CID 15378037) is 1,3,5,8-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),9,11,13(17)-tetraene-4,6-dione.
What is the SMILES notation for 1,3,5,8-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),9,11,13(17)-tetraene-4,6-dione?
The canonical SMILES for 1,3,5,8-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),9,11,13(17)-tetraene-4,6-dione is O=c1[nH]c2c(c(=O)[nH]1)Nc1cccc3c1N2CCC3.
What is the InChIKey of 1,3,5,8-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),9,11,13(17)-tetraene-4,6-dione?
The InChIKey is CJQRDSMNBCYCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2/c18-12-9-11(15-13(19)16-12)17-6-2-4-7-3-1-5-8(14-9)10(7)17/h1,3,5,14H,2,4,6H2,(H2,15,16,18,19).
What are the key properties of 1,3,5,8-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),9,11,13(17)-tetraene-4,6-dione?
1,3,5,8-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),9,11,13(17)-tetraene-4,6-dione has a molecular weight of 256.26 g/mol, XLogP of 1.20, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5,8-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),9,11,13(17)-tetraene-4,6-dione is sourced from PubChem (CID 15378037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).