7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-14-carboxylic acid

C14H9N3O3 — CID 15296278

IUPAC7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-14-carboxylic acid
SMILESO=C(O)c1cccc2c1Cc1c-2[nH]c(=O)c2nccn12
InChIInChI=1S/C14H9N3O3/c18-13-12-15-4-5-17(12)10-6-9-7(11(10)16-13)2-1-3-8(9)14(19)20/h1-5H,6H2,(H,16,18)(H,19,20)
InChIKeyVPUNQHOEXOQKOR-UHFFFAOYSA-N
MW267.24 g/mol
LogP1.29
Rot. Bonds1

About 7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-14-carboxylic acid

7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-14-carboxylic acid (PubChem CID 15296278) has the molecular formula C14H9N3O3 and a molecular weight of 267.24 g/mol. Its IUPAC name is 7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-14-carboxylic acid.

Molecular Properties

Compound Name7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-14-carboxylic acid
PubChem CID15296278
Molecular FormulaC14H9N3O3
Molecular Weight267.24 g/mol
Exact Mass267.06
IUPAC Name7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-14-carboxylic acid
SMILESO=C(O)c1cccc2c1Cc1c-2[nH]c(=O)c2nccn12
InChIInChI=1S/C14H9N3O3/c18-13-12-15-4-5-17(12)10-6-9-7(11(10)16-13)2-1-3-8(9)14(19)20/h1-5H,6H2,(H,16,18)(H,19,20)
InChIKeyVPUNQHOEXOQKOR-UHFFFAOYSA-N
XLogP1.29
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-14-carboxylic acid?
The IUPAC name of 7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-14-carboxylic acid (CID 15296278) is 7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-14-carboxylic acid.
What is the SMILES notation for 7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-14-carboxylic acid?
The canonical SMILES for 7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-14-carboxylic acid is O=C(O)c1cccc2c1Cc1c-2[nH]c(=O)c2nccn12.
What is the InChIKey of 7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-14-carboxylic acid?
The InChIKey is VPUNQHOEXOQKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O3/c18-13-12-15-4-5-17(12)10-6-9-7(11(10)16-13)2-1-3-8(9)14(19)20/h1-5H,6H2,(H,16,18)(H,19,20).
What are the key properties of 7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-14-carboxylic acid?
7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-14-carboxylic acid has a molecular weight of 267.24 g/mol, XLogP of 1.29, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-14-carboxylic acid is sourced from PubChem (CID 15296278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).