5-[2-(bromomethyl)azepane-1-carbonyl]-2-methyl-1H-pyridin-4-one

C14H19BrN2O2 — CID 114039337

IUPAC5-[2-(bromomethyl)azepane-1-carbonyl]-2-methyl-1H-pyridin-4-one
SMILESCc1cc(=O)c(C(=O)N2CCCCCC2CBr)c[nH]1
InChIInChI=1S/C14H19BrN2O2/c1-10-7-13(18)12(9-16-10)14(19)17-6-4-2-3-5-11(17)8-15/h7,9,11H,2-6,8H2,1H3,(H,16,18)
InChIKeyRWPUHQIIOREXRY-UHFFFAOYSA-N
MW327.22 g/mol
LogP2.46
Rot. Bonds2

About 5-[2-(bromomethyl)azepane-1-carbonyl]-2-methyl-1H-pyridin-4-one

5-[2-(bromomethyl)azepane-1-carbonyl]-2-methyl-1H-pyridin-4-one (PubChem CID 114039337) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is 5-[2-(bromomethyl)azepane-1-carbonyl]-2-methyl-1H-pyridin-4-one.

Molecular Properties

Compound Name5-[2-(bromomethyl)azepane-1-carbonyl]-2-methyl-1H-pyridin-4-one
PubChem CID114039337
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name5-[2-(bromomethyl)azepane-1-carbonyl]-2-methyl-1H-pyridin-4-one
SMILESCc1cc(=O)c(C(=O)N2CCCCCC2CBr)c[nH]1
InChIInChI=1S/C14H19BrN2O2/c1-10-7-13(18)12(9-16-10)14(19)17-6-4-2-3-5-11(17)8-15/h7,9,11H,2-6,8H2,1H3,(H,16,18)
InChIKeyRWPUHQIIOREXRY-UHFFFAOYSA-N
XLogP2.46
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-(2-cyclopentylpyrrolidine-1-carbonyl)-2-methyl-1H-pyridin-4-one
CID 103717698
[2-(bromomethyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 116639448
[2-(bromomethyl)piperidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 80658369
[2-(bromomethyl)azepan-1-yl]-(2,3-dimethylphenyl)methanone
CID 116639567
[2-(bromomethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 80659376
[2-(bromomethyl)azepan-1-yl]-(3-bromo-2-methylphenyl)methanone
CID 116639435
[2-(bromomethyl)azepan-1-yl]-(4-fluorophenyl)methanone
CID 116639648
[2-(bromomethyl)pyrrolidin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 80677688
(4-bromo-2-methoxyphenyl)-[2-(bromomethyl)azepan-1-yl]methanone
CID 116639440
[2-(bromomethyl)azepan-1-yl]-(3,5-dibromophenyl)methanone
CID 114022996
[2-(bromomethyl)pyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 80677690
[2-(bromomethyl)piperidin-1-yl]-(2-chloro-4-fluorophenyl)methanone
CID 80658555

Frequently Asked Questions

What is the IUPAC name of 5-[2-(bromomethyl)azepane-1-carbonyl]-2-methyl-1H-pyridin-4-one?
The IUPAC name of 5-[2-(bromomethyl)azepane-1-carbonyl]-2-methyl-1H-pyridin-4-one (CID 114039337) is 5-[2-(bromomethyl)azepane-1-carbonyl]-2-methyl-1H-pyridin-4-one.
What is the SMILES notation for 5-[2-(bromomethyl)azepane-1-carbonyl]-2-methyl-1H-pyridin-4-one?
The canonical SMILES for 5-[2-(bromomethyl)azepane-1-carbonyl]-2-methyl-1H-pyridin-4-one is Cc1cc(=O)c(C(=O)N2CCCCCC2CBr)c[nH]1.
What is the InChIKey of 5-[2-(bromomethyl)azepane-1-carbonyl]-2-methyl-1H-pyridin-4-one?
The InChIKey is RWPUHQIIOREXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-10-7-13(18)12(9-16-10)14(19)17-6-4-2-3-5-11(17)8-15/h7,9,11H,2-6,8H2,1H3,(H,16,18).
What are the key properties of 5-[2-(bromomethyl)azepane-1-carbonyl]-2-methyl-1H-pyridin-4-one?
5-[2-(bromomethyl)azepane-1-carbonyl]-2-methyl-1H-pyridin-4-one has a molecular weight of 327.22 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(bromomethyl)azepane-1-carbonyl]-2-methyl-1H-pyridin-4-one is sourced from PubChem (CID 114039337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).