1-[4-[(5-bromo-3-pyridinyl)methyl]azepan-1-yl]ethanone

C14H19BrN2O — CID 66509839

IUPAC1-[4-[(5-bromo-3-pyridinyl)methyl]azepan-1-yl]ethanone
SMILESCC(=O)N1CCCC(Cc2cncc(Br)c2)CC1
InChIInChI=1S/C14H19BrN2O/c1-11(18)17-5-2-3-12(4-6-17)7-13-8-14(15)10-16-9-13/h8-10,12H,2-7H2,1H3
InChIKeyKRSMNGQSGPGZTR-UHFFFAOYSA-N
MW311.22 g/mol
LogP3.04
Rot. Bonds2

About 1-[4-[(5-bromo-3-pyridinyl)methyl]azepan-1-yl]ethanone

1-[4-[(5-bromo-3-pyridinyl)methyl]azepan-1-yl]ethanone (PubChem CID 66509839) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is 1-[4-[(5-bromo-3-pyridinyl)methyl]azepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(5-bromo-3-pyridinyl)methyl]azepan-1-yl]ethanone
PubChem CID66509839
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC Name1-[4-[(5-bromo-3-pyridinyl)methyl]azepan-1-yl]ethanone
SMILESCC(=O)N1CCCC(Cc2cncc(Br)c2)CC1
InChIInChI=1S/C14H19BrN2O/c1-11(18)17-5-2-3-12(4-6-17)7-13-8-14(15)10-16-9-13/h8-10,12H,2-7H2,1H3
InChIKeyKRSMNGQSGPGZTR-UHFFFAOYSA-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

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Related Compounds

1-[(3S)-3-[[5-(pyrrolidine-1-carbonyl)-3-pyridinyl]methyl]piperidin-1-yl]ethanone
CID 95846939
1-[(3S)-3-[(5-phenyl-3-pyridinyl)methyl]piperidin-1-yl]ethanone
CID 95825281
1-[(3R)-3-[[5-(propan-2-ylamino)-3-pyridinyl]methyl]piperidin-1-yl]ethanone
CID 95846503
1-[5-[[(3S)-1-acetylpiperidin-3-yl]methyl]pyridine-3-carbonyl]azetidine-3-carboxamide
CID 124964784
1-[(4R)-4-[(6-bromo-2-pyridinyl)methyl]azepan-1-yl]ethanone
CID 95804470
1-[(4S)-4-[(6-chloro-3-pyridinyl)methyl]azepan-1-yl]ethanone
CID 95804799
1-[(3S)-3-[(6-chloropyrazin-2-yl)methyl]piperidin-1-yl]ethanone
CID 95804488
(5-bromo-3-pyridinyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43422045
1-[4-[(5-bromo-2-pyridinyl)methyl]piperidin-1-yl]ethanone
CID 175662559
2-(5-bromo-3-pyridinyl)-1-piperidin-1-ylethanone
CID 18985988
3-bromo-5-(piperidin-3-ylmethyl)pyridine
CID 104811408
[3-(2-aminoethyl)piperidin-1-yl]-(5-bromo-3-pyridinyl)methanone;dihydrochloride
CID 120727734

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-bromo-3-pyridinyl)methyl]azepan-1-yl]ethanone?
The IUPAC name of 1-[4-[(5-bromo-3-pyridinyl)methyl]azepan-1-yl]ethanone (CID 66509839) is 1-[4-[(5-bromo-3-pyridinyl)methyl]azepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(5-bromo-3-pyridinyl)methyl]azepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[(5-bromo-3-pyridinyl)methyl]azepan-1-yl]ethanone is CC(=O)N1CCCC(Cc2cncc(Br)c2)CC1.
What is the InChIKey of 1-[4-[(5-bromo-3-pyridinyl)methyl]azepan-1-yl]ethanone?
The InChIKey is KRSMNGQSGPGZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O/c1-11(18)17-5-2-3-12(4-6-17)7-13-8-14(15)10-16-9-13/h8-10,12H,2-7H2,1H3.
What are the key properties of 1-[4-[(5-bromo-3-pyridinyl)methyl]azepan-1-yl]ethanone?
1-[4-[(5-bromo-3-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-[4-[(5-bromo-3-pyridinyl)methyl]azepan-1-yl]ethanone is sourced from PubChem (CID 66509839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).