2-(bromomethyl)-1-(6-ethoxypyrazin-2-yl)azepane

C13H20BrN3O — CID 116638703

IUPAC2-(bromomethyl)-1-(6-ethoxypyrazin-2-yl)azepane
SMILESCCOc1cncc(N2CCCCCC2CBr)n1
InChIInChI=1S/C13H20BrN3O/c1-2-18-13-10-15-9-12(16-13)17-7-5-3-4-6-11(17)8-14/h9-11H,2-8H2,1H3
InChIKeyPKLDOVQVCKTCAU-UHFFFAOYSA-N
MW314.23 g/mol
LogP3.02
Rot. Bonds4

About 2-(bromomethyl)-1-(6-ethoxypyrazin-2-yl)azepane

2-(bromomethyl)-1-(6-ethoxypyrazin-2-yl)azepane (PubChem CID 116638703) has the molecular formula C13H20BrN3O and a molecular weight of 314.23 g/mol. Its IUPAC name is 2-(bromomethyl)-1-(6-ethoxypyrazin-2-yl)azepane.

Molecular Properties

Compound Name2-(bromomethyl)-1-(6-ethoxypyrazin-2-yl)azepane
PubChem CID116638703
Molecular FormulaC13H20BrN3O
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC Name2-(bromomethyl)-1-(6-ethoxypyrazin-2-yl)azepane
SMILESCCOc1cncc(N2CCCCCC2CBr)n1
InChIInChI=1S/C13H20BrN3O/c1-2-18-13-10-15-9-12(16-13)17-7-5-3-4-6-11(17)8-14/h9-11H,2-8H2,1H3
InChIKeyPKLDOVQVCKTCAU-UHFFFAOYSA-N
XLogP3.02
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(bromomethyl)-1-(6-ethoxypyrazin-2-yl)azepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(chloromethyl)piperidin-1-yl]-6-ethoxypyridine
CID 55212201
2-[2-(bromomethyl)piperidin-1-yl]-4-ethoxy-6-methylpyrimidine
CID 112635723
2-(4-bromopiperidin-1-yl)-6-ethoxypyrazine
CID 80674111
(4aR,8aS)-4-(6-ethoxypyrazin-2-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 129446161
2-[2-(bromomethyl)azepan-1-yl]quinoxaline
CID 116638719
2-[1-(6-ethoxy-2-pyridinyl)piperidin-2-yl]ethanamine
CID 63767579
4-[2-(2-bromoethyl)piperidin-1-yl]-6-ethoxypyrimidine
CID 80663054
2-(2,5-dimethylpiperazin-1-yl)-6-ethoxypyrazine
CID 64980765
cyclopropyl-[4-(6-ethoxypyrazin-2-yl)-1,4-diazepan-1-yl]methanone
CID 133499195
methyl 6-(2-ethylazepan-1-yl)pyrazine-2-carboxylate
CID 104690113
2-ethoxy-6-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]pyrazine
CID 128978128
4-[2-(bromomethyl)piperidin-1-yl]-6-ethoxy-5-methylpyrimidine
CID 80675882

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1-(6-ethoxypyrazin-2-yl)azepane?
The IUPAC name of 2-(bromomethyl)-1-(6-ethoxypyrazin-2-yl)azepane (CID 116638703) is 2-(bromomethyl)-1-(6-ethoxypyrazin-2-yl)azepane.
What is the SMILES notation for 2-(bromomethyl)-1-(6-ethoxypyrazin-2-yl)azepane?
The canonical SMILES for 2-(bromomethyl)-1-(6-ethoxypyrazin-2-yl)azepane is CCOc1cncc(N2CCCCCC2CBr)n1.
What is the InChIKey of 2-(bromomethyl)-1-(6-ethoxypyrazin-2-yl)azepane?
The InChIKey is PKLDOVQVCKTCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O/c1-2-18-13-10-15-9-12(16-13)17-7-5-3-4-6-11(17)8-14/h9-11H,2-8H2,1H3.
What are the key properties of 2-(bromomethyl)-1-(6-ethoxypyrazin-2-yl)azepane?
2-(bromomethyl)-1-(6-ethoxypyrazin-2-yl)azepane has a molecular weight of 314.23 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-(6-ethoxypyrazin-2-yl)azepane is sourced from PubChem (CID 116638703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).