1-[(4R)-4-[(6-bromo-2-pyridinyl)methyl]azepan-1-yl]ethanone

C14H19BrN2O — CID 95804470

IUPAC1-[(4R)-4-[(6-bromo-2-pyridinyl)methyl]azepan-1-yl]ethanone
SMILESCC(=O)N1CCC[C@@H](Cc2cccc(Br)n2)CC1
InChIInChI=1S/C14H19BrN2O/c1-11(18)17-8-3-4-12(7-9-17)10-13-5-2-6-14(15)16-13/h2,5-6,12H,3-4,7-10H2,1H3/t12-/m1/s1
InChIKeyJHQSTJPWYHSDHS-GFCCVEGCSA-N
MW311.22 g/mol
LogP3.04
Rot. Bonds2

About 1-[(4R)-4-[(6-bromo-2-pyridinyl)methyl]azepan-1-yl]ethanone

1-[(4R)-4-[(6-bromo-2-pyridinyl)methyl]azepan-1-yl]ethanone (PubChem CID 95804470) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is 1-[(4R)-4-[(6-bromo-2-pyridinyl)methyl]azepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[(4R)-4-[(6-bromo-2-pyridinyl)methyl]azepan-1-yl]ethanone
PubChem CID95804470
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC Name1-[(4R)-4-[(6-bromo-2-pyridinyl)methyl]azepan-1-yl]ethanone
SMILESCC(=O)N1CCC[C@@H](Cc2cccc(Br)n2)CC1
InChIInChI=1S/C14H19BrN2O/c1-11(18)17-8-3-4-12(7-9-17)10-13-5-2-6-14(15)16-13/h2,5-6,12H,3-4,7-10H2,1H3/t12-/m1/s1
InChIKeyJHQSTJPWYHSDHS-GFCCVEGCSA-N
XLogP3.04
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-6-[[(3S)-1-methylpiperidin-3-yl]methyl]pyridine
CID 124641722
1-[(4S)-4-[[6-(2-methoxyethylamino)-2-pyridinyl]methyl]azepan-1-yl]ethanone
CID 95825077
1-[4-[(6-chloropyridazin-3-yl)methyl]azepan-1-yl]ethanone
CID 66510068
1-[3-(pyridin-2-ylmethyl)piperidin-1-yl]ethanone
CID 110254207
1-[4-[(5-bromo-3-pyridinyl)methyl]azepan-1-yl]ethanone
CID 66509839
1-[3-[[6-(cyclopentylamino)-2-pyridinyl]methyl]pyrrolidin-1-yl]ethanone
CID 110090129
1-[4-[[6-(5-methyl-1H-pyrazol-3-yl)-2-pyridinyl]methyl]piperidin-1-yl]ethanone
CID 110101867
1-[4-[(5-bromo-2-pyridinyl)methyl]piperidin-1-yl]ethanone
CID 175662559
1-[(4R)-4-[[6-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]methyl]azepan-1-yl]ethanone
CID 129387128
1-[4-[[6-[(5-methyl-1,2-oxazol-3-yl)amino]-2-pyridinyl]methyl]piperidin-1-yl]ethanone
CID 95815297
(5R)-3-[6-[(1-acetylpiperidin-4-yl)methyl]-2-pyridinyl]-5-methyl-1,3-oxazolidin-2-one
CID 124960687
1-[(3S)-3-[[6-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]pyrrolidin-1-yl]ethanone
CID 125014137

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-[(6-bromo-2-pyridinyl)methyl]azepan-1-yl]ethanone?
The IUPAC name of 1-[(4R)-4-[(6-bromo-2-pyridinyl)methyl]azepan-1-yl]ethanone (CID 95804470) is 1-[(4R)-4-[(6-bromo-2-pyridinyl)methyl]azepan-1-yl]ethanone.
What is the SMILES notation for 1-[(4R)-4-[(6-bromo-2-pyridinyl)methyl]azepan-1-yl]ethanone?
The canonical SMILES for 1-[(4R)-4-[(6-bromo-2-pyridinyl)methyl]azepan-1-yl]ethanone is CC(=O)N1CCC[C@@H](Cc2cccc(Br)n2)CC1.
What is the InChIKey of 1-[(4R)-4-[(6-bromo-2-pyridinyl)methyl]azepan-1-yl]ethanone?
The InChIKey is JHQSTJPWYHSDHS-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H19BrN2O/c1-11(18)17-8-3-4-12(7-9-17)10-13-5-2-6-14(15)16-13/h2,5-6,12H,3-4,7-10H2,1H3/t12-/m1/s1.
What are the key properties of 1-[(4R)-4-[(6-bromo-2-pyridinyl)methyl]azepan-1-yl]ethanone?
1-[(4R)-4-[(6-bromo-2-pyridinyl)methyl]azepan-1-yl]ethanone has a molecular weight of 311.22 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-4-[(6-bromo-2-pyridinyl)methyl]azepan-1-yl]ethanone is sourced from PubChem (CID 95804470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).