3-[2-(bromomethyl)azepan-1-yl]-1-ethylpyrazin-2-one

C13H20BrN3O — CID 116638803

IUPAC3-[2-(bromomethyl)azepan-1-yl]-1-ethylpyrazin-2-one
SMILESCCn1ccnc(N2CCCCCC2CBr)c1=O
InChIInChI=1S/C13H20BrN3O/c1-2-16-9-7-15-12(13(16)18)17-8-5-3-4-6-11(17)10-14/h7,9,11H,2-6,8,10H2,1H3
InChIKeyVLUSEPSRMONBRX-UHFFFAOYSA-N
MW314.23 g/mol
LogP2.41
Rot. Bonds3

About 3-[2-(bromomethyl)azepan-1-yl]-1-ethylpyrazin-2-one

3-[2-(bromomethyl)azepan-1-yl]-1-ethylpyrazin-2-one (PubChem CID 116638803) has the molecular formula C13H20BrN3O and a molecular weight of 314.23 g/mol. Its IUPAC name is 3-[2-(bromomethyl)azepan-1-yl]-1-ethylpyrazin-2-one.

Molecular Properties

Compound Name3-[2-(bromomethyl)azepan-1-yl]-1-ethylpyrazin-2-one
PubChem CID116638803
Molecular FormulaC13H20BrN3O
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC Name3-[2-(bromomethyl)azepan-1-yl]-1-ethylpyrazin-2-one
SMILESCCn1ccnc(N2CCCCCC2CBr)c1=O
InChIInChI=1S/C13H20BrN3O/c1-2-16-9-7-15-12(13(16)18)17-8-5-3-4-6-11(17)10-14/h7,9,11H,2-6,8,10H2,1H3
InChIKeyVLUSEPSRMONBRX-UHFFFAOYSA-N
XLogP2.41
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 52.41
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

3-[2-(2-bromoethyl)piperidin-1-yl]-1-ethylpyrazin-2-one
CID 80670295
3-[2-(3-bromopropyl)pyrrolidin-1-yl]-1-ethylpyrazin-2-one
CID 80680246
3-[2-(bromomethyl)piperidin-1-yl]-1-cyclopropylpyrazin-2-one
CID 80676138
3-[2-(bromomethyl)pyrrolidin-1-yl]-1-tert-butylpyrazin-2-one
CID 80667305
1-ethyl-3-[2-[1-(ethylamino)ethyl]piperidin-1-yl]pyrazin-2-one
CID 63854758
2-[2-(bromomethyl)piperidin-1-yl]-3-methylpyrazine
CID 83063668
3-[2-(chloromethyl)azepan-1-yl]-1-methylpyrazin-2-one
CID 116638887
1-(4-ethyl-3-oxopyrazin-2-yl)-3-methylpiperidine-2-carboxylic acid
CID 107070362
methyl 2-[1-(3-oxo-4-propylpyrazin-2-yl)piperidin-2-yl]acetate
CID 62928174
3-[2-(3-aminopropyl)pyrrolidin-1-yl]-1-propylpyrazin-2-one
CID 63759679
3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-1-ethylpyrazin-2-one
CID 81103547
4-[2-(bromomethyl)azepan-1-yl]-1-methylimidazo[4,5-c]pyridine
CID 103386490

Frequently Asked Questions

What is the IUPAC name of 3-[2-(bromomethyl)azepan-1-yl]-1-ethylpyrazin-2-one?
The IUPAC name of 3-[2-(bromomethyl)azepan-1-yl]-1-ethylpyrazin-2-one (CID 116638803) is 3-[2-(bromomethyl)azepan-1-yl]-1-ethylpyrazin-2-one.
What is the SMILES notation for 3-[2-(bromomethyl)azepan-1-yl]-1-ethylpyrazin-2-one?
The canonical SMILES for 3-[2-(bromomethyl)azepan-1-yl]-1-ethylpyrazin-2-one is CCn1ccnc(N2CCCCCC2CBr)c1=O.
What is the InChIKey of 3-[2-(bromomethyl)azepan-1-yl]-1-ethylpyrazin-2-one?
The InChIKey is VLUSEPSRMONBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O/c1-2-16-9-7-15-12(13(16)18)17-8-5-3-4-6-11(17)10-14/h7,9,11H,2-6,8,10H2,1H3.
What are the key properties of 3-[2-(bromomethyl)azepan-1-yl]-1-ethylpyrazin-2-one?
3-[2-(bromomethyl)azepan-1-yl]-1-ethylpyrazin-2-one has a molecular weight of 314.23 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(bromomethyl)azepan-1-yl]-1-ethylpyrazin-2-one is sourced from PubChem (CID 116638803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).