7,16-dioxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid

C14H7N3O4 — CID 19691047

IUPAC7,16-dioxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid
SMILESO=C(O)c1cn2c3c([nH]c(=O)c2n1)-c1ccccc1C3=O
InChIInChI=1S/C14H7N3O4/c18-11-7-4-2-1-3-6(7)9-10(11)17-5-8(14(20)21)15-12(17)13(19)16-9/h1-5H,(H,16,19)(H,20,21)
InChIKeyIEPXZQQNPUHXSI-UHFFFAOYSA-N
MW281.23 g/mol
LogP0.93
Rot. Bonds1

About 7,16-dioxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid

7,16-dioxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid (PubChem CID 19691047) has the molecular formula C14H7N3O4 and a molecular weight of 281.23 g/mol. Its IUPAC name is 7,16-dioxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid.

Molecular Properties

Compound Name7,16-dioxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid
PubChem CID19691047
Molecular FormulaC14H7N3O4
Molecular Weight281.23 g/mol
Exact Mass281.04
IUPAC Name7,16-dioxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid
SMILESO=C(O)c1cn2c3c([nH]c(=O)c2n1)-c1ccccc1C3=O
InChIInChI=1S/C14H7N3O4/c18-11-7-4-2-1-3-6(7)9-10(11)17-5-8(14(20)21)15-12(17)13(19)16-9/h1-5H,(H,16,19)(H,20,21)
InChIKeyIEPXZQQNPUHXSI-UHFFFAOYSA-N
XLogP0.93
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.23
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7,16-dioxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,16-dioxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid?
The IUPAC name of 7,16-dioxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid (CID 19691047) is 7,16-dioxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid.
What is the SMILES notation for 7,16-dioxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid?
The canonical SMILES for 7,16-dioxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid is O=C(O)c1cn2c3c([nH]c(=O)c2n1)-c1ccccc1C3=O.
What is the InChIKey of 7,16-dioxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid?
The InChIKey is IEPXZQQNPUHXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7N3O4/c18-11-7-4-2-1-3-6(7)9-10(11)17-5-8(14(20)21)15-12(17)13(19)16-9/h1-5H,(H,16,19)(H,20,21).
What are the key properties of 7,16-dioxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid?
7,16-dioxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid has a molecular weight of 281.23 g/mol, XLogP of 0.93, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,16-dioxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid is sourced from PubChem (CID 19691047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).