1-[1-(3-bromopyridine-2-carbonyl)azepan-2-yl]propan-2-one

C15H19BrN2O2 — CID 107517573

IUPAC1-[1-(3-bromopyridine-2-carbonyl)azepan-2-yl]propan-2-one
SMILESCC(=O)CC1CCCCCN1C(=O)c1ncccc1Br
InChIInChI=1S/C15H19BrN2O2/c1-11(19)10-12-6-3-2-4-9-18(12)15(20)14-13(16)7-5-8-17-14/h5,7-8,12H,2-4,6,9-10H2,1H3
InChIKeyVHMMQUDRMWOKSP-UHFFFAOYSA-N
MW339.23 g/mol
LogP3.21
Rot. Bonds3

About 1-[1-(3-bromopyridine-2-carbonyl)azepan-2-yl]propan-2-one

1-[1-(3-bromopyridine-2-carbonyl)azepan-2-yl]propan-2-one (PubChem CID 107517573) has the molecular formula C15H19BrN2O2 and a molecular weight of 339.23 g/mol. Its IUPAC name is 1-[1-(3-bromopyridine-2-carbonyl)azepan-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-(3-bromopyridine-2-carbonyl)azepan-2-yl]propan-2-one
PubChem CID107517573
Molecular FormulaC15H19BrN2O2
Molecular Weight339.23 g/mol
Exact Mass338.06
IUPAC Name1-[1-(3-bromopyridine-2-carbonyl)azepan-2-yl]propan-2-one
SMILESCC(=O)CC1CCCCCN1C(=O)c1ncccc1Br
InChIInChI=1S/C15H19BrN2O2/c1-11(19)10-12-6-3-2-4-9-18(12)15(20)14-13(16)7-5-8-17-14/h5,7-8,12H,2-4,6,9-10H2,1H3
InChIKeyVHMMQUDRMWOKSP-UHFFFAOYSA-N
XLogP3.21
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(3-bromopyridine-2-carbonyl)piperidin-2-yl]propanoic acid
CID 107517068
1-(3-bromopyridine-2-carbonyl)piperidine-2-carboxamide
CID 107518190
1-[1-(pyridine-3-carbonyl)piperidin-2-yl]propan-2-one
CID 79548958
1-[1-(2,6-dihydroxybenzoyl)azepan-2-yl]propan-2-one
CID 107688771
1-[1-(2-bromo-5-methylbenzoyl)azepan-2-yl]propan-2-one
CID 81109449
(2-bromo-3-pyridinyl)-(2-ethylazepan-1-yl)methanone
CID 103755522
1-[1-(4-bromo-3-fluorobenzoyl)azepan-2-yl]propan-2-one
CID 79540685
(2-ethylpiperidin-1-yl)-[3-(3-hydroxyprop-1-ynyl)-2-pyridinyl]methanone
CID 107521415
(3-bromo-2-pyridinyl)-pyrrolidin-1-ylmethanone
CID 66715242
1-[1-(5-bromofuran-2-carbonyl)piperidin-2-yl]propan-2-one
CID 79549097
1-[1-(pyridine-4-carbonyl)pyrrolidin-2-yl]propan-2-one
CID 79541349
1-[1-(3-hydroxybenzoyl)azepan-2-yl]propan-2-one
CID 79553762

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-bromopyridine-2-carbonyl)azepan-2-yl]propan-2-one?
The IUPAC name of 1-[1-(3-bromopyridine-2-carbonyl)azepan-2-yl]propan-2-one (CID 107517573) is 1-[1-(3-bromopyridine-2-carbonyl)azepan-2-yl]propan-2-one.
What is the SMILES notation for 1-[1-(3-bromopyridine-2-carbonyl)azepan-2-yl]propan-2-one?
The canonical SMILES for 1-[1-(3-bromopyridine-2-carbonyl)azepan-2-yl]propan-2-one is CC(=O)CC1CCCCCN1C(=O)c1ncccc1Br.
What is the InChIKey of 1-[1-(3-bromopyridine-2-carbonyl)azepan-2-yl]propan-2-one?
The InChIKey is VHMMQUDRMWOKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O2/c1-11(19)10-12-6-3-2-4-9-18(12)15(20)14-13(16)7-5-8-17-14/h5,7-8,12H,2-4,6,9-10H2,1H3.
What are the key properties of 1-[1-(3-bromopyridine-2-carbonyl)azepan-2-yl]propan-2-one?
1-[1-(3-bromopyridine-2-carbonyl)azepan-2-yl]propan-2-one has a molecular weight of 339.23 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-bromopyridine-2-carbonyl)azepan-2-yl]propan-2-one is sourced from PubChem (CID 107517573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).