3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(6-bromo-2-pyridinyl)methanone

C15H19BrN2O — CID 113351404

IUPAC3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(6-bromo-2-pyridinyl)methanone
SMILESO=C(c1cccc(Br)n1)N1CCC2CCCCC2C1
InChIInChI=1S/C15H19BrN2O/c16-14-7-3-6-13(17-14)15(19)18-9-8-11-4-1-2-5-12(11)10-18/h3,6-7,11-12H,1-2,4-5,8-10H2
InChIKeyTZNFLNJWXFCANJ-UHFFFAOYSA-N
MW323.23 g/mol
LogP3.50
Rot. Bonds1

About 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(6-bromo-2-pyridinyl)methanone

3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(6-bromo-2-pyridinyl)methanone (PubChem CID 113351404) has the molecular formula C15H19BrN2O and a molecular weight of 323.23 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(6-bromo-2-pyridinyl)methanone.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(6-bromo-2-pyridinyl)methanone
PubChem CID113351404
Molecular FormulaC15H19BrN2O
Molecular Weight323.23 g/mol
Exact Mass322.07
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(6-bromo-2-pyridinyl)methanone
SMILESO=C(c1cccc(Br)n1)N1CCC2CCCCC2C1
InChIInChI=1S/C15H19BrN2O/c16-14-7-3-6-13(17-14)15(19)18-9-8-11-4-1-2-5-12(11)10-18/h3,6-7,11-12H,1-2,4-5,8-10H2
InChIKeyTZNFLNJWXFCANJ-UHFFFAOYSA-N
XLogP3.50
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(6-bromo-2-pyridinyl)methanone with MolForge

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Related Compounds

(6-bromo-2-pyridinyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 103916821
(3R)-1-(6-bromopyridine-2-carbonyl)piperidine-3-carboxylic acid
CID 114037544
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[6-(2-chlorophenyl)-2-pyridinyl]methanone
CID 58210862
(6-bromo-2-pyridinyl)-(3-hydroxyazetidin-1-yl)methanone
CID 103917023
(6-bromo-2-pyridinyl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 103874986
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(6-bromo-2-pyridinyl)methanone
CID 113344267
1-(6-bromopyridine-2-carbonyl)piperidine-4-carbonitrile
CID 113351440
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 58924870
1-(6-bromopyridine-2-carbonyl)-N-methylpiperidine-3-carboxamide
CID 103875343
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(6-chloropyridazin-3-yl)methanone
CID 60859360
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-aminophenyl)methanone
CID 28819844
(6-bromo-2-pyridinyl)-(1,3-oxazinan-3-yl)methanone
CID 130522554

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(6-bromo-2-pyridinyl)methanone?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(6-bromo-2-pyridinyl)methanone (CID 113351404) is 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(6-bromo-2-pyridinyl)methanone.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(6-bromo-2-pyridinyl)methanone?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(6-bromo-2-pyridinyl)methanone is O=C(c1cccc(Br)n1)N1CCC2CCCCC2C1.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(6-bromo-2-pyridinyl)methanone?
The InChIKey is TZNFLNJWXFCANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O/c16-14-7-3-6-13(17-14)15(19)18-9-8-11-4-1-2-5-12(11)10-18/h3,6-7,11-12H,1-2,4-5,8-10H2.
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(6-bromo-2-pyridinyl)methanone?
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(6-bromo-2-pyridinyl)methanone has a molecular weight of 323.23 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(6-bromo-2-pyridinyl)methanone is sourced from PubChem (CID 113351404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).