2-(2-pyridin-3-ylacetyl)-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one

C18H17N3O2 — CID 24772834

IUPAC2-(2-pyridin-3-ylacetyl)-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one
SMILESO=C1NCC2c3c(cccc31)CCN2C(=O)Cc1cccnc1
InChIInChI=1S/C18H17N3O2/c22-16(9-12-3-2-7-19-10-12)21-8-6-13-4-1-5-14-17(13)15(21)11-20-18(14)23/h1-5,7,10,15H,6,8-9,11H2,(H,20,23)
InChIKeyAOLFJVDCFAXDOZ-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.49
Rot. Bonds2

About 2-(2-pyridin-3-ylacetyl)-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one

2-(2-pyridin-3-ylacetyl)-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one (PubChem CID 24772834) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-(2-pyridin-3-ylacetyl)-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one.

Molecular Properties

Compound Name2-(2-pyridin-3-ylacetyl)-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one
PubChem CID24772834
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name2-(2-pyridin-3-ylacetyl)-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one
SMILESO=C1NCC2c3c(cccc31)CCN2C(=O)Cc1cccnc1
InChIInChI=1S/C18H17N3O2/c22-16(9-12-3-2-7-19-10-12)21-8-6-13-4-1-5-14-17(13)15(21)11-20-18(14)23/h1-5,7,10,15H,6,8-9,11H2,(H,20,23)
InChIKeyAOLFJVDCFAXDOZ-UHFFFAOYSA-N
XLogP1.49
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-pyridin-3-ylacetyl)-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one?
The IUPAC name of 2-(2-pyridin-3-ylacetyl)-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one (CID 24772834) is 2-(2-pyridin-3-ylacetyl)-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one.
What is the SMILES notation for 2-(2-pyridin-3-ylacetyl)-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one?
The canonical SMILES for 2-(2-pyridin-3-ylacetyl)-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one is O=C1NCC2c3c(cccc31)CCN2C(=O)Cc1cccnc1.
What is the InChIKey of 2-(2-pyridin-3-ylacetyl)-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one?
The InChIKey is AOLFJVDCFAXDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c22-16(9-12-3-2-7-19-10-12)21-8-6-13-4-1-5-14-17(13)15(21)11-20-18(14)23/h1-5,7,10,15H,6,8-9,11H2,(H,20,23).
What are the key properties of 2-(2-pyridin-3-ylacetyl)-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one?
2-(2-pyridin-3-ylacetyl)-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one has a molecular weight of 307.35 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pyridin-3-ylacetyl)-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one is sourced from PubChem (CID 24772834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).