2-pyridin-3-yl-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

C16H13N3O — CID 141026482

IUPAC2-pyridin-3-yl-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESO=C1CCNc2c(-c3cccnc3)[nH]c3cccc1c23
InChIInChI=1S/C16H13N3O/c20-13-6-8-18-16-14-11(13)4-1-5-12(14)19-15(16)10-3-2-7-17-9-10/h1-5,7,9,18-19H,6,8H2
InChIKeyYJMPYPRUPVYTAJ-UHFFFAOYSA-N
MW263.30 g/mol
LogP3.23
Rot. Bonds1

About 2-pyridin-3-yl-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

2-pyridin-3-yl-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (PubChem CID 141026482) has the molecular formula C16H13N3O and a molecular weight of 263.30 g/mol. Its IUPAC name is 2-pyridin-3-yl-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name2-pyridin-3-yl-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
PubChem CID141026482
Molecular FormulaC16H13N3O
Molecular Weight263.30 g/mol
Exact Mass263.11
IUPAC Name2-pyridin-3-yl-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESO=C1CCNc2c(-c3cccnc3)[nH]c3cccc1c23
InChIInChI=1S/C16H13N3O/c20-13-6-8-18-16-14-11(13)4-1-5-12(14)19-15(16)10-3-2-7-17-9-10/h1-5,7,9,18-19H,6,8H2
InChIKeyYJMPYPRUPVYTAJ-UHFFFAOYSA-N
XLogP3.23
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-3-yl-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The IUPAC name of 2-pyridin-3-yl-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (CID 141026482) is 2-pyridin-3-yl-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 2-pyridin-3-yl-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 2-pyridin-3-yl-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is O=C1CCNc2c(-c3cccnc3)[nH]c3cccc1c23.
What is the InChIKey of 2-pyridin-3-yl-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The InChIKey is YJMPYPRUPVYTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O/c20-13-6-8-18-16-14-11(13)4-1-5-12(14)19-15(16)10-3-2-7-17-9-10/h1-5,7,9,18-19H,6,8H2.
What are the key properties of 2-pyridin-3-yl-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
2-pyridin-3-yl-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one has a molecular weight of 263.30 g/mol, XLogP of 3.23, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-3-yl-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 141026482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).