1-(azepan-1-yl)-2-[(6-bromo-3-pyridinyl)oxy]ethanone

C13H17BrN2O2 — CID 71853625

IUPAC1-(azepan-1-yl)-2-[(6-bromo-3-pyridinyl)oxy]ethanone
SMILESO=C(COc1ccc(Br)nc1)N1CCCCCC1
InChIInChI=1S/C13H17BrN2O2/c14-12-6-5-11(9-15-12)18-10-13(17)16-7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,10H2
InChIKeyQJZBCYFHABPJIU-UHFFFAOYSA-N
MW313.19 g/mol
LogP2.63
Rot. Bonds3

About 1-(azepan-1-yl)-2-[(6-bromo-3-pyridinyl)oxy]ethanone

1-(azepan-1-yl)-2-[(6-bromo-3-pyridinyl)oxy]ethanone (PubChem CID 71853625) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[(6-bromo-3-pyridinyl)oxy]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[(6-bromo-3-pyridinyl)oxy]ethanone
PubChem CID71853625
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name1-(azepan-1-yl)-2-[(6-bromo-3-pyridinyl)oxy]ethanone
SMILESO=C(COc1ccc(Br)nc1)N1CCCCCC1
InChIInChI=1S/C13H17BrN2O2/c14-12-6-5-11(9-15-12)18-10-13(17)16-7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,10H2
InChIKeyQJZBCYFHABPJIU-UHFFFAOYSA-N
XLogP2.63
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[6-(hydroxymethyl)-3-pyridinyl]oxy]-1-piperidin-1-ylethanone
CID 79800097
2-[4-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenoxy]phenoxy]-1-pyrrolidin-1-ylethanone
CID 178065020
2-(4-bromophenoxy)-1-[4-[2-(4-bromophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 4961230
2-[[6-(ethylaminomethyl)-3-pyridinyl]oxy]-1-pyrrolidin-1-ylethanone
CID 79775446
2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 28561501
1-piperidin-1-yl-2-(4-propoxyphenoxy)ethanone
CID 4732677
2-(3,4-dichlorophenoxy)-1-pyrrolidin-1-ylethanone
CID 2995974
2-(4-tert-butylphenoxy)-1-piperidin-1-ylethanone
CID 19169351
4-[2-(azocan-1-yl)-2-oxoethoxy]benzamide
CID 8566237
2-(3-bromo-4-fluorophenoxy)-1-pyrrolidin-1-ylethanone
CID 83235326
2-[4-(methylamino)phenoxy]-1-piperidin-1-ylethanone
CID 54908646
4-[2-(azepan-1-yl)-2-oxoethoxy]benzenecarbothioamide
CID 24689917

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[(6-bromo-3-pyridinyl)oxy]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[(6-bromo-3-pyridinyl)oxy]ethanone (CID 71853625) is 1-(azepan-1-yl)-2-[(6-bromo-3-pyridinyl)oxy]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[(6-bromo-3-pyridinyl)oxy]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[(6-bromo-3-pyridinyl)oxy]ethanone is O=C(COc1ccc(Br)nc1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[(6-bromo-3-pyridinyl)oxy]ethanone?
The InChIKey is QJZBCYFHABPJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c14-12-6-5-11(9-15-12)18-10-13(17)16-7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,10H2.
What are the key properties of 1-(azepan-1-yl)-2-[(6-bromo-3-pyridinyl)oxy]ethanone?
1-(azepan-1-yl)-2-[(6-bromo-3-pyridinyl)oxy]ethanone has a molecular weight of 313.19 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[(6-bromo-3-pyridinyl)oxy]ethanone is sourced from PubChem (CID 71853625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).