3,8,15,17,19-pentazatetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2(7),3,5,11,13(18)-hexaene-9,14,16-trione

C14H9N5O3 — CID 45379342

IUPAC3,8,15,17,19-pentazatetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2(7),3,5,11,13(18)-hexaene-9,14,16-trione
SMILESO=C1Cc2cc3c(=O)[nH]c(=O)[nH]c3nc2-c2ncccc2N1
InChIInChI=1S/C14H9N5O3/c20-9-5-6-4-7-12(18-14(22)19-13(7)21)17-10(6)11-8(16-9)2-1-3-15-11/h1-4H,5H2,(H,16,20)(H2,17,18,19,21,22)
InChIKeyCKCJYQIHWMMOMR-UHFFFAOYSA-N
MW295.26 g/mol
LogP0.17
Rot. Bonds

About 3,8,15,17,19-pentazatetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2(7),3,5,11,13(18)-hexaene-9,14,16-trione

3,8,15,17,19-pentazatetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2(7),3,5,11,13(18)-hexaene-9,14,16-trione (PubChem CID 45379342) has the molecular formula C14H9N5O3 and a molecular weight of 295.26 g/mol. Its IUPAC name is 3,8,15,17,19-pentazatetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2(7),3,5,11,13(18)-hexaene-9,14,16-trione.

Molecular Properties

Compound Name3,8,15,17,19-pentazatetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2(7),3,5,11,13(18)-hexaene-9,14,16-trione
PubChem CID45379342
Molecular FormulaC14H9N5O3
Molecular Weight295.26 g/mol
Exact Mass295.07
IUPAC Name3,8,15,17,19-pentazatetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2(7),3,5,11,13(18)-hexaene-9,14,16-trione
SMILESO=C1Cc2cc3c(=O)[nH]c(=O)[nH]c3nc2-c2ncccc2N1
InChIInChI=1S/C14H9N5O3/c20-9-5-6-4-7-12(18-14(22)19-13(7)21)17-10(6)11-8(16-9)2-1-3-15-11/h1-4H,5H2,(H,16,20)(H2,17,18,19,21,22)
InChIKeyCKCJYQIHWMMOMR-UHFFFAOYSA-N
XLogP0.17
TPSA120.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3,8,15,17,19-pentazatetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2(7),3,5,11,13(18)-hexaene-9,14,16-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,8,15,17,19-pentazatetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2(7),3,5,11,13(18)-hexaene-9,14,16-trione?
The IUPAC name of 3,8,15,17,19-pentazatetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2(7),3,5,11,13(18)-hexaene-9,14,16-trione (CID 45379342) is 3,8,15,17,19-pentazatetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2(7),3,5,11,13(18)-hexaene-9,14,16-trione.
What is the SMILES notation for 3,8,15,17,19-pentazatetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2(7),3,5,11,13(18)-hexaene-9,14,16-trione?
The canonical SMILES for 3,8,15,17,19-pentazatetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2(7),3,5,11,13(18)-hexaene-9,14,16-trione is O=C1Cc2cc3c(=O)[nH]c(=O)[nH]c3nc2-c2ncccc2N1.
What is the InChIKey of 3,8,15,17,19-pentazatetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2(7),3,5,11,13(18)-hexaene-9,14,16-trione?
The InChIKey is CKCJYQIHWMMOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N5O3/c20-9-5-6-4-7-12(18-14(22)19-13(7)21)17-10(6)11-8(16-9)2-1-3-15-11/h1-4H,5H2,(H,16,20)(H2,17,18,19,21,22).
What are the key properties of 3,8,15,17,19-pentazatetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2(7),3,5,11,13(18)-hexaene-9,14,16-trione?
3,8,15,17,19-pentazatetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2(7),3,5,11,13(18)-hexaene-9,14,16-trione has a molecular weight of 295.26 g/mol, XLogP of 0.17, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8,15,17,19-pentazatetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2(7),3,5,11,13(18)-hexaene-9,14,16-trione is sourced from PubChem (CID 45379342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).