1-[(1S,3S,4R)-2-azabicyclo[2.2.1]heptan-3-yl]-2-(6-bromo-2-pyridinyl)ethanone

C13H15BrN2O — CID 158044956

IUPAC1-[(1S,3S,4R)-2-azabicyclo[2.2.1]heptan-3-yl]-2-(6-bromo-2-pyridinyl)ethanone
SMILESO=C(Cc1cccc(Br)n1)[C@H]1N[C@H]2CC[C@@H]1C2
InChIInChI=1S/C13H15BrN2O/c14-12-3-1-2-9(15-12)7-11(17)13-8-4-5-10(6-8)16-13/h1-3,8,10,13,16H,4-7H2/t8-,10+,13+/m1/s1
InChIKeyPSFSFISAVLYTHR-DVYJOKAKSA-N
MW295.18 g/mol
LogP2.10
Rot. Bonds3

About 1-[(1S,3S,4R)-2-azabicyclo[2.2.1]heptan-3-yl]-2-(6-bromo-2-pyridinyl)ethanone

1-[(1S,3S,4R)-2-azabicyclo[2.2.1]heptan-3-yl]-2-(6-bromo-2-pyridinyl)ethanone (PubChem CID 158044956) has the molecular formula C13H15BrN2O and a molecular weight of 295.18 g/mol. Its IUPAC name is 1-[(1S,3S,4R)-2-azabicyclo[2.2.1]heptan-3-yl]-2-(6-bromo-2-pyridinyl)ethanone.

Molecular Properties

Compound Name1-[(1S,3S,4R)-2-azabicyclo[2.2.1]heptan-3-yl]-2-(6-bromo-2-pyridinyl)ethanone
PubChem CID158044956
Molecular FormulaC13H15BrN2O
Molecular Weight295.18 g/mol
Exact Mass294.04
IUPAC Name1-[(1S,3S,4R)-2-azabicyclo[2.2.1]heptan-3-yl]-2-(6-bromo-2-pyridinyl)ethanone
SMILESO=C(Cc1cccc(Br)n1)[C@H]1N[C@H]2CC[C@@H]1C2
InChIInChI=1S/C13H15BrN2O/c14-12-3-1-2-9(15-12)7-11(17)13-8-4-5-10(6-8)16-13/h1-3,8,10,13,16H,4-7H2/t8-,10+,13+/m1/s1
InChIKeyPSFSFISAVLYTHR-DVYJOKAKSA-N
XLogP2.10
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3S,4R)-2-azabicyclo[2.2.1]heptan-3-yl]-2-(6-bromo-2-pyridinyl)ethanone?
The IUPAC name of 1-[(1S,3S,4R)-2-azabicyclo[2.2.1]heptan-3-yl]-2-(6-bromo-2-pyridinyl)ethanone (CID 158044956) is 1-[(1S,3S,4R)-2-azabicyclo[2.2.1]heptan-3-yl]-2-(6-bromo-2-pyridinyl)ethanone.
What is the SMILES notation for 1-[(1S,3S,4R)-2-azabicyclo[2.2.1]heptan-3-yl]-2-(6-bromo-2-pyridinyl)ethanone?
The canonical SMILES for 1-[(1S,3S,4R)-2-azabicyclo[2.2.1]heptan-3-yl]-2-(6-bromo-2-pyridinyl)ethanone is O=C(Cc1cccc(Br)n1)[C@H]1N[C@H]2CC[C@@H]1C2.
What is the InChIKey of 1-[(1S,3S,4R)-2-azabicyclo[2.2.1]heptan-3-yl]-2-(6-bromo-2-pyridinyl)ethanone?
The InChIKey is PSFSFISAVLYTHR-DVYJOKAKSA-N. The full InChI is InChI=1S/C13H15BrN2O/c14-12-3-1-2-9(15-12)7-11(17)13-8-4-5-10(6-8)16-13/h1-3,8,10,13,16H,4-7H2/t8-,10+,13+/m1/s1.
What are the key properties of 1-[(1S,3S,4R)-2-azabicyclo[2.2.1]heptan-3-yl]-2-(6-bromo-2-pyridinyl)ethanone?
1-[(1S,3S,4R)-2-azabicyclo[2.2.1]heptan-3-yl]-2-(6-bromo-2-pyridinyl)ethanone has a molecular weight of 295.18 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3S,4R)-2-azabicyclo[2.2.1]heptan-3-yl]-2-(6-bromo-2-pyridinyl)ethanone is sourced from PubChem (CID 158044956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).