7-(5-bromo-3-pyridinyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one

C17H15BrN2O — CID 90254757

IUPAC7-(5-bromo-3-pyridinyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
SMILESO=C1CCc2cc(-c3cncc(Br)c3)cc3c2N1CCC3
InChIInChI=1S/C17H15BrN2O/c18-15-8-14(9-19-10-15)13-6-11-2-1-5-20-16(21)4-3-12(7-13)17(11)20/h6-10H,1-5H2
InChIKeyWNKAVEJUBOAKPE-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.74
Rot. Bonds1

About 7-(5-bromo-3-pyridinyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one

7-(5-bromo-3-pyridinyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one (PubChem CID 90254757) has the molecular formula C17H15BrN2O and a molecular weight of 343.22 g/mol. Its IUPAC name is 7-(5-bromo-3-pyridinyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one.

Molecular Properties

Compound Name7-(5-bromo-3-pyridinyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
PubChem CID90254757
Molecular FormulaC17H15BrN2O
Molecular Weight343.22 g/mol
Exact Mass342.04
IUPAC Name7-(5-bromo-3-pyridinyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
SMILESO=C1CCc2cc(-c3cncc(Br)c3)cc3c2N1CCC3
InChIInChI=1S/C17H15BrN2O/c18-15-8-14(9-19-10-15)13-6-11-2-1-5-20-16(21)4-3-12(7-13)17(11)20/h6-10H,1-5H2
InChIKeyWNKAVEJUBOAKPE-UHFFFAOYSA-N
XLogP3.74
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-(5-bromo-3-pyridinyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The IUPAC name of 7-(5-bromo-3-pyridinyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one (CID 90254757) is 7-(5-bromo-3-pyridinyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one.
What is the SMILES notation for 7-(5-bromo-3-pyridinyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The canonical SMILES for 7-(5-bromo-3-pyridinyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one is O=C1CCc2cc(-c3cncc(Br)c3)cc3c2N1CCC3.
What is the InChIKey of 7-(5-bromo-3-pyridinyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The InChIKey is WNKAVEJUBOAKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O/c18-15-8-14(9-19-10-15)13-6-11-2-1-5-20-16(21)4-3-12(7-13)17(11)20/h6-10H,1-5H2.
What are the key properties of 7-(5-bromo-3-pyridinyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
7-(5-bromo-3-pyridinyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one has a molecular weight of 343.22 g/mol, XLogP of 3.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-bromo-3-pyridinyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one is sourced from PubChem (CID 90254757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).