2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one

C13H9N3O — CID 10353549

IUPAC2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one
SMILESO=c1[nH]c2c(n3ccnc13)Cc1ccccc1-2
InChIInChI=1S/C13H9N3O/c17-13-12-14-5-6-16(12)10-7-8-3-1-2-4-9(8)11(10)15-13/h1-6H,7H2,(H,15,17)
InChIKeyAQQPIVYLMVOXNA-UHFFFAOYSA-N
MW223.24 g/mol
LogP1.59
Rot. Bonds

About 2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one

2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one (PubChem CID 10353549) has the molecular formula C13H9N3O and a molecular weight of 223.24 g/mol. Its IUPAC name is 2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one.

Molecular Properties

Compound Name2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one
PubChem CID10353549
Molecular FormulaC13H9N3O
Molecular Weight223.24 g/mol
Exact Mass223.07
IUPAC Name2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one
SMILESO=c1[nH]c2c(n3ccnc13)Cc1ccccc1-2
InChIInChI=1S/C13H9N3O/c17-13-12-14-5-6-16(12)10-7-8-3-1-2-4-9(8)11(10)15-13/h1-6H,7H2,(H,15,17)
InChIKeyAQQPIVYLMVOXNA-UHFFFAOYSA-N
XLogP1.59
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.24
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one?
The IUPAC name of 2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one (CID 10353549) is 2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one.
What is the SMILES notation for 2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one?
The canonical SMILES for 2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one is O=c1[nH]c2c(n3ccnc13)Cc1ccccc1-2.
What is the InChIKey of 2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one?
The InChIKey is AQQPIVYLMVOXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O/c17-13-12-14-5-6-16(12)10-7-8-3-1-2-4-9(8)11(10)15-13/h1-6H,7H2,(H,15,17).
What are the key properties of 2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one?
2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one has a molecular weight of 223.24 g/mol, XLogP of 1.59, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one is sourced from PubChem (CID 10353549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).