1,6,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaen-2-one

C11H7N3O — CID 46177174

IUPAC1,6,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaen-2-one
SMILESO=c1c2ccncc2nc2ccccn12
InChIInChI=1S/C11H7N3O/c15-11-8-4-5-12-7-9(8)13-10-3-1-2-6-14(10)11/h1-7H
InChIKeyGPILIIUHEFQYLD-UHFFFAOYSA-N
MW197.20 g/mol
LogP1.24
Rot. Bonds

About 1,6,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaen-2-one

1,6,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaen-2-one (PubChem CID 46177174) has the molecular formula C11H7N3O and a molecular weight of 197.20 g/mol. Its IUPAC name is 1,6,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaen-2-one.

Molecular Properties

Compound Name1,6,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaen-2-one
PubChem CID46177174
Molecular FormulaC11H7N3O
Molecular Weight197.20 g/mol
Exact Mass197.06
IUPAC Name1,6,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaen-2-one
SMILESO=c1c2ccncc2nc2ccccn12
InChIInChI=1S/C11H7N3O/c15-11-8-4-5-12-7-9(8)13-10-3-1-2-6-14(10)11/h1-7H
InChIKeyGPILIIUHEFQYLD-UHFFFAOYSA-N
XLogP1.24
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.20
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,6,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaen-2-one?
The IUPAC name of 1,6,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaen-2-one (CID 46177174) is 1,6,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaen-2-one.
What is the SMILES notation for 1,6,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaen-2-one?
The canonical SMILES for 1,6,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaen-2-one is O=c1c2ccncc2nc2ccccn12.
What is the InChIKey of 1,6,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaen-2-one?
The InChIKey is GPILIIUHEFQYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O/c15-11-8-4-5-12-7-9(8)13-10-3-1-2-6-14(10)11/h1-7H.
What are the key properties of 1,6,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaen-2-one?
1,6,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaen-2-one has a molecular weight of 197.20 g/mol, XLogP of 1.24, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaen-2-one is sourced from PubChem (CID 46177174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).