6-pyridin-2-yl-1,9,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3(8),4,6,9-tetraen-2-one

C18H16N4O — CID 71112031

IUPAC6-pyridin-2-yl-1,9,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3(8),4,6,9-tetraen-2-one
SMILESO=c1c2ccc(-c3ccccn3)cc2nc2n1CC1CCCN21
InChIInChI=1S/C18H16N4O/c23-17-14-7-6-12(15-5-1-2-8-19-15)10-16(14)20-18-21-9-3-4-13(21)11-22(17)18/h1-2,5-8,10,13H,3-4,9,11H2
InChIKeyKIPXKKUQDLEORO-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.44
Rot. Bonds1

About 6-pyridin-2-yl-1,9,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3(8),4,6,9-tetraen-2-one

6-pyridin-2-yl-1,9,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3(8),4,6,9-tetraen-2-one (PubChem CID 71112031) has the molecular formula C18H16N4O and a molecular weight of 304.35 g/mol. Its IUPAC name is 6-pyridin-2-yl-1,9,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3(8),4,6,9-tetraen-2-one.

Molecular Properties

Compound Name6-pyridin-2-yl-1,9,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3(8),4,6,9-tetraen-2-one
PubChem CID71112031
Molecular FormulaC18H16N4O
Molecular Weight304.35 g/mol
Exact Mass304.13
IUPAC Name6-pyridin-2-yl-1,9,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3(8),4,6,9-tetraen-2-one
SMILESO=c1c2ccc(-c3ccccn3)cc2nc2n1CC1CCCN21
InChIInChI=1S/C18H16N4O/c23-17-14-7-6-12(15-5-1-2-8-19-15)10-16(14)20-18-21-9-3-4-13(21)11-22(17)18/h1-2,5-8,10,13H,3-4,9,11H2
InChIKeyKIPXKKUQDLEORO-UHFFFAOYSA-N
XLogP2.44
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-pyridin-2-yl-1,9,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3(8),4,6,9-tetraen-2-one?
The IUPAC name of 6-pyridin-2-yl-1,9,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3(8),4,6,9-tetraen-2-one (CID 71112031) is 6-pyridin-2-yl-1,9,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3(8),4,6,9-tetraen-2-one.
What is the SMILES notation for 6-pyridin-2-yl-1,9,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3(8),4,6,9-tetraen-2-one?
The canonical SMILES for 6-pyridin-2-yl-1,9,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3(8),4,6,9-tetraen-2-one is O=c1c2ccc(-c3ccccn3)cc2nc2n1CC1CCCN21.
What is the InChIKey of 6-pyridin-2-yl-1,9,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3(8),4,6,9-tetraen-2-one?
The InChIKey is KIPXKKUQDLEORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O/c23-17-14-7-6-12(15-5-1-2-8-19-15)10-16(14)20-18-21-9-3-4-13(21)11-22(17)18/h1-2,5-8,10,13H,3-4,9,11H2.
What are the key properties of 6-pyridin-2-yl-1,9,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3(8),4,6,9-tetraen-2-one?
6-pyridin-2-yl-1,9,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3(8),4,6,9-tetraen-2-one has a molecular weight of 304.35 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pyridin-2-yl-1,9,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3(8),4,6,9-tetraen-2-one is sourced from PubChem (CID 71112031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).