4-[5-(bromomethyl)-3-methyl-2-pyridinyl]-1,4-oxazepane

C12H17BrN2O — CID 107082975

IUPAC4-[5-(bromomethyl)-3-methyl-2-pyridinyl]-1,4-oxazepane
SMILESCc1cc(CBr)cnc1N1CCCOCC1
InChIInChI=1S/C12H17BrN2O/c1-10-7-11(8-13)9-14-12(10)15-3-2-5-16-6-4-15/h7,9H,2-6,8H2,1H3
InChIKeyBGGHVXSIONHVFC-UHFFFAOYSA-N
MW285.18 g/mol
LogP2.51
Rot. Bonds2

About 4-[5-(bromomethyl)-3-methyl-2-pyridinyl]-1,4-oxazepane

4-[5-(bromomethyl)-3-methyl-2-pyridinyl]-1,4-oxazepane (PubChem CID 107082975) has the molecular formula C12H17BrN2O and a molecular weight of 285.18 g/mol. Its IUPAC name is 4-[5-(bromomethyl)-3-methyl-2-pyridinyl]-1,4-oxazepane.

Molecular Properties

Compound Name4-[5-(bromomethyl)-3-methyl-2-pyridinyl]-1,4-oxazepane
PubChem CID107082975
Molecular FormulaC12H17BrN2O
Molecular Weight285.18 g/mol
Exact Mass284.05
IUPAC Name4-[5-(bromomethyl)-3-methyl-2-pyridinyl]-1,4-oxazepane
SMILESCc1cc(CBr)cnc1N1CCCOCC1
InChIInChI=1S/C12H17BrN2O/c1-10-7-11(8-13)9-14-12(10)15-3-2-5-16-6-4-15/h7,9H,2-6,8H2,1H3
InChIKeyBGGHVXSIONHVFC-UHFFFAOYSA-N
XLogP2.51
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(5-methyl-6-morpholin-4-yl-3-pyridinyl)ethanol
CID 102544856
1-[5-(bromomethyl)-3-methyl-2-pyridinyl]-4,4-dimethylazepane
CID 107084111
4-[5-(bromomethyl)-3-methyl-2-pyridinyl]-2-ethylmorpholine
CID 107080311
1-[5-(bromomethyl)-3-methyl-2-pyridinyl]-4-pyridin-2-ylpiperazine
CID 107079300
5-(bromomethyl)-2-(3-ethylpiperidin-1-yl)-3-methylpyridine
CID 107080495
4-[3-chloro-5-(chloromethyl)-2-pyridinyl]-1,4-oxazepane
CID 62972939
1-[5-(bromomethyl)-3-methyl-2-pyridinyl]-4-(2,2,2-trifluoroethyl)piperazine
CID 107082997
5-(bromomethyl)-3-methyl-2-(3-methylpyrrolidin-1-yl)pyridine
CID 107080841
(5-methyl-6-piperidin-1-yl-3-pyridinyl)methanamine
CID 79885911
[6-(azepan-1-yl)-5-methyl-3-pyridinyl]methanol
CID 79884523
1-(5-methyl-6-morpholin-4-yl-3-pyridinyl)propan-1-one
CID 102544846
3-[5-(bromomethyl)-3-methyl-2-pyridinyl]-3-azabicyclo[3.3.1]nonane
CID 114196631

Frequently Asked Questions

What is the IUPAC name of 4-[5-(bromomethyl)-3-methyl-2-pyridinyl]-1,4-oxazepane?
The IUPAC name of 4-[5-(bromomethyl)-3-methyl-2-pyridinyl]-1,4-oxazepane (CID 107082975) is 4-[5-(bromomethyl)-3-methyl-2-pyridinyl]-1,4-oxazepane.
What is the SMILES notation for 4-[5-(bromomethyl)-3-methyl-2-pyridinyl]-1,4-oxazepane?
The canonical SMILES for 4-[5-(bromomethyl)-3-methyl-2-pyridinyl]-1,4-oxazepane is Cc1cc(CBr)cnc1N1CCCOCC1.
What is the InChIKey of 4-[5-(bromomethyl)-3-methyl-2-pyridinyl]-1,4-oxazepane?
The InChIKey is BGGHVXSIONHVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O/c1-10-7-11(8-13)9-14-12(10)15-3-2-5-16-6-4-15/h7,9H,2-6,8H2,1H3.
What are the key properties of 4-[5-(bromomethyl)-3-methyl-2-pyridinyl]-1,4-oxazepane?
4-[5-(bromomethyl)-3-methyl-2-pyridinyl]-1,4-oxazepane has a molecular weight of 285.18 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(bromomethyl)-3-methyl-2-pyridinyl]-1,4-oxazepane is sourced from PubChem (CID 107082975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).