2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one

C14H23BrN2O2 — CID 82863180

IUPAC2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESO=C1CCC2CN(CC3(CBr)CCOCC3)CCN12
InChIInChI=1S/C14H23BrN2O2/c15-10-14(3-7-19-8-4-14)11-16-5-6-17-12(9-16)1-2-13(17)18/h12H,1-11H2
InChIKeyQPKMMTJZZMSWPX-UHFFFAOYSA-N
MW331.25 g/mol
LogP1.48
Rot. Bonds3

About 2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one

2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (PubChem CID 82863180) has the molecular formula C14H23BrN2O2 and a molecular weight of 331.25 g/mol. Its IUPAC name is 2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.

Molecular Properties

Compound Name2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
PubChem CID82863180
Molecular FormulaC14H23BrN2O2
Molecular Weight331.25 g/mol
Exact Mass330.09
IUPAC Name2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESO=C1CCC2CN(CC3(CBr)CCOCC3)CCN12
InChIInChI=1S/C14H23BrN2O2/c15-10-14(3-7-19-8-4-14)11-16-5-6-17-12(9-16)1-2-13(17)18/h12H,1-11H2
InChIKeyQPKMMTJZZMSWPX-UHFFFAOYSA-N
XLogP1.48
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.25
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The IUPAC name of 2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (CID 82863180) is 2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.
What is the SMILES notation for 2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The canonical SMILES for 2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is O=C1CCC2CN(CC3(CBr)CCOCC3)CCN12.
What is the InChIKey of 2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The InChIKey is QPKMMTJZZMSWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2O2/c15-10-14(3-7-19-8-4-14)11-16-5-6-17-12(9-16)1-2-13(17)18/h12H,1-11H2.
What are the key properties of 2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one has a molecular weight of 331.25 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is sourced from PubChem (CID 82863180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).