4-[3-(bromomethyl)imidazo[1,2-a]pyridin-2-yl]-2-methyl-1,4-oxazepane

C14H18BrN3O — CID 107082957

IUPAC4-[3-(bromomethyl)imidazo[1,2-a]pyridin-2-yl]-2-methyl-1,4-oxazepane
SMILESCC1CN(c2nc3ccccn3c2CBr)CCCO1
InChIInChI=1S/C14H18BrN3O/c1-11-10-17(6-4-8-19-11)14-12(9-15)18-7-3-2-5-13(18)16-14/h2-3,5,7,11H,4,6,8-10H2,1H3
InChIKeySTVVIVSHBCGJPV-UHFFFAOYSA-N
MW324.22 g/mol
LogP2.84
Rot. Bonds2

About 4-[3-(bromomethyl)imidazo[1,2-a]pyridin-2-yl]-2-methyl-1,4-oxazepane

4-[3-(bromomethyl)imidazo[1,2-a]pyridin-2-yl]-2-methyl-1,4-oxazepane (PubChem CID 107082957) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is 4-[3-(bromomethyl)imidazo[1,2-a]pyridin-2-yl]-2-methyl-1,4-oxazepane.

Molecular Properties

Compound Name4-[3-(bromomethyl)imidazo[1,2-a]pyridin-2-yl]-2-methyl-1,4-oxazepane
PubChem CID107082957
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name4-[3-(bromomethyl)imidazo[1,2-a]pyridin-2-yl]-2-methyl-1,4-oxazepane
SMILESCC1CN(c2nc3ccccn3c2CBr)CCCO1
InChIInChI=1S/C14H18BrN3O/c1-11-10-17(6-4-8-19-11)14-12(9-15)18-7-3-2-5-13(18)16-14/h2-3,5,7,11H,4,6,8-10H2,1H3
InChIKeySTVVIVSHBCGJPV-UHFFFAOYSA-N
XLogP2.84
TPSA29.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(2-methylmorpholin-4-yl)imidazo[1,2-a]pyridin-3-yl]methyl]propan-2-amine
CID 43478219
3-(bromomethyl)-2-(3,4-dimethylpiperazin-1-yl)imidazo[1,2-a]pyridine
CID 107083505
3-(bromomethyl)-2-(3,3-dimethylpiperidin-1-yl)imidazo[1,2-a]pyridine
CID 107083876
3-(bromomethyl)-2-(4-methyl-1,4-diazepan-1-yl)imidazo[1,2-a]pyridine
CID 107079661
3-(bromomethyl)-2-(2-methylpyrrolidin-1-yl)imidazo[1,2-a]pyridine
CID 107080729
1-[3-(bromomethyl)imidazo[1,2-a]pyridin-2-yl]-N,N-dimethylpiperidin-4-amine
CID 107080536
3-(bromomethyl)-2-(4-methylsulfanylpiperidin-1-yl)imidazo[1,2-a]pyridine
CID 114237430
3-(bromomethyl)-2-(4-methoxypiperidin-1-yl)imidazo[1,2-a]pyridine
CID 107080186
3-(chloromethyl)-2-(3-ethylpiperidin-1-yl)imidazo[1,2-a]pyridine
CID 43584737
3-(bromomethyl)-2-(4-ethoxypiperidin-1-yl)imidazo[1,2-a]pyridine
CID 107080810
3-(chloromethyl)-2-(3,4-dimethylpiperazin-1-yl)imidazo[1,2-a]pyridine
CID 55217934
3-(bromomethyl)-2-[4-(cyclopropylmethyl)piperazin-1-yl]imidazo[1,2-a]pyridine
CID 107081425

Frequently Asked Questions

What is the IUPAC name of 4-[3-(bromomethyl)imidazo[1,2-a]pyridin-2-yl]-2-methyl-1,4-oxazepane?
The IUPAC name of 4-[3-(bromomethyl)imidazo[1,2-a]pyridin-2-yl]-2-methyl-1,4-oxazepane (CID 107082957) is 4-[3-(bromomethyl)imidazo[1,2-a]pyridin-2-yl]-2-methyl-1,4-oxazepane.
What is the SMILES notation for 4-[3-(bromomethyl)imidazo[1,2-a]pyridin-2-yl]-2-methyl-1,4-oxazepane?
The canonical SMILES for 4-[3-(bromomethyl)imidazo[1,2-a]pyridin-2-yl]-2-methyl-1,4-oxazepane is CC1CN(c2nc3ccccn3c2CBr)CCCO1.
What is the InChIKey of 4-[3-(bromomethyl)imidazo[1,2-a]pyridin-2-yl]-2-methyl-1,4-oxazepane?
The InChIKey is STVVIVSHBCGJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c1-11-10-17(6-4-8-19-11)14-12(9-15)18-7-3-2-5-13(18)16-14/h2-3,5,7,11H,4,6,8-10H2,1H3.
What are the key properties of 4-[3-(bromomethyl)imidazo[1,2-a]pyridin-2-yl]-2-methyl-1,4-oxazepane?
4-[3-(bromomethyl)imidazo[1,2-a]pyridin-2-yl]-2-methyl-1,4-oxazepane has a molecular weight of 324.22 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(bromomethyl)imidazo[1,2-a]pyridin-2-yl]-2-methyl-1,4-oxazepane is sourced from PubChem (CID 107082957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).