3-azabicyclo[3.3.1]nonan-3-yl-(2-bromo-4-pyridinyl)methanone

C14H17BrN2O — CID 114196387

IUPAC3-azabicyclo[3.3.1]nonan-3-yl-(2-bromo-4-pyridinyl)methanone
SMILESO=C(c1ccnc(Br)c1)N1CC2CCCC(C2)C1
InChIInChI=1S/C14H17BrN2O/c15-13-7-12(4-5-16-13)14(18)17-8-10-2-1-3-11(6-10)9-17/h4-5,7,10-11H,1-3,6,8-9H2
InChIKeyGBBVSRUHWUJFAS-UHFFFAOYSA-N
MW309.21 g/mol
LogP3.11
Rot. Bonds1

About 3-azabicyclo[3.3.1]nonan-3-yl-(2-bromo-4-pyridinyl)methanone

3-azabicyclo[3.3.1]nonan-3-yl-(2-bromo-4-pyridinyl)methanone (PubChem CID 114196387) has the molecular formula C14H17BrN2O and a molecular weight of 309.21 g/mol. Its IUPAC name is 3-azabicyclo[3.3.1]nonan-3-yl-(2-bromo-4-pyridinyl)methanone.

Molecular Properties

Compound Name3-azabicyclo[3.3.1]nonan-3-yl-(2-bromo-4-pyridinyl)methanone
PubChem CID114196387
Molecular FormulaC14H17BrN2O
Molecular Weight309.21 g/mol
Exact Mass308.05
IUPAC Name3-azabicyclo[3.3.1]nonan-3-yl-(2-bromo-4-pyridinyl)methanone
SMILESO=C(c1ccnc(Br)c1)N1CC2CCCC(C2)C1
InChIInChI=1S/C14H17BrN2O/c15-13-7-12(4-5-16-13)14(18)17-8-10-2-1-3-11(6-10)9-17/h4-5,7,10-11H,1-3,6,8-9H2
InChIKeyGBBVSRUHWUJFAS-UHFFFAOYSA-N
XLogP3.11
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-azabicyclo[3.3.1]nonan-3-yl-(2-bromo-4-pyridinyl)methanone with MolForge

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Related Compounds

(2-bromo-4-pyridinyl)-(3-hydroxypiperidin-1-yl)methanone
CID 103754387
(2-bromo-4-pyridinyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 103755682
(2-bromo-4-pyridinyl)-(3-methoxyazetidin-1-yl)methanone
CID 130162420
(2-bromo-4-pyridinyl)-[3-(dimethylamino)piperidin-1-yl]methanone
CID 103752700
(2-bromo-4-pyridinyl)-(4-hydroxypiperidin-1-yl)methanone
CID 103752322
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(2-bromo-4-pyridinyl)methanone
CID 113255655
(2-bromo-4-pyridinyl)-(4-methylazepan-1-yl)methanone
CID 103754999
(2-bromo-4-pyridinyl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 103754456
8-azaspiro[4.5]decan-8-yl-(2-bromo-4-pyridinyl)methanone
CID 103755510
1-[1-(2-bromopyridine-4-carbonyl)piperidin-4-yl]imidazolidin-2-one
CID 103754729
(2-bromo-4-pyridinyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 103755134
(2-bromo-4-pyridinyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 103754389

Frequently Asked Questions

What is the IUPAC name of 3-azabicyclo[3.3.1]nonan-3-yl-(2-bromo-4-pyridinyl)methanone?
The IUPAC name of 3-azabicyclo[3.3.1]nonan-3-yl-(2-bromo-4-pyridinyl)methanone (CID 114196387) is 3-azabicyclo[3.3.1]nonan-3-yl-(2-bromo-4-pyridinyl)methanone.
What is the SMILES notation for 3-azabicyclo[3.3.1]nonan-3-yl-(2-bromo-4-pyridinyl)methanone?
The canonical SMILES for 3-azabicyclo[3.3.1]nonan-3-yl-(2-bromo-4-pyridinyl)methanone is O=C(c1ccnc(Br)c1)N1CC2CCCC(C2)C1.
What is the InChIKey of 3-azabicyclo[3.3.1]nonan-3-yl-(2-bromo-4-pyridinyl)methanone?
The InChIKey is GBBVSRUHWUJFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O/c15-13-7-12(4-5-16-13)14(18)17-8-10-2-1-3-11(6-10)9-17/h4-5,7,10-11H,1-3,6,8-9H2.
What are the key properties of 3-azabicyclo[3.3.1]nonan-3-yl-(2-bromo-4-pyridinyl)methanone?
3-azabicyclo[3.3.1]nonan-3-yl-(2-bromo-4-pyridinyl)methanone has a molecular weight of 309.21 g/mol, XLogP of 3.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azabicyclo[3.3.1]nonan-3-yl-(2-bromo-4-pyridinyl)methanone is sourced from PubChem (CID 114196387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).