3-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-1-cyclopropylpyrazin-2-one

C14H18BrN3O — CID 80666853

IUPAC3-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-1-cyclopropylpyrazin-2-one
SMILESO=c1c(N2C3CCC2CC(Br)C3)nccn1C1CC1
InChIInChI=1S/C14H18BrN3O/c15-9-7-11-3-4-12(8-9)18(11)13-14(19)17(6-5-16-13)10-1-2-10/h5-6,9-12H,1-4,7-8H2
InChIKeyHQBAJNQIGUGAOK-UHFFFAOYSA-N
MW324.22 g/mol
LogP2.47
Rot. Bonds2

About 3-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-1-cyclopropylpyrazin-2-one

3-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-1-cyclopropylpyrazin-2-one (PubChem CID 80666853) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is 3-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-1-cyclopropylpyrazin-2-one.

Molecular Properties

Compound Name3-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-1-cyclopropylpyrazin-2-one
PubChem CID80666853
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name3-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-1-cyclopropylpyrazin-2-one
SMILESO=c1c(N2C3CCC2CC(Br)C3)nccn1C1CC1
InChIInChI=1S/C14H18BrN3O/c15-9-7-11-3-4-12(8-9)18(11)13-14(19)17(6-5-16-13)10-1-2-10/h5-6,9-12H,1-4,7-8H2
InChIKeyHQBAJNQIGUGAOK-UHFFFAOYSA-N
XLogP2.47
TPSA38.13 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 ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-1-cyclopropylpyrazin-2-one?
The IUPAC name of 3-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-1-cyclopropylpyrazin-2-one (CID 80666853) is 3-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-1-cyclopropylpyrazin-2-one.
What is the SMILES notation for 3-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-1-cyclopropylpyrazin-2-one?
The canonical SMILES for 3-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-1-cyclopropylpyrazin-2-one is O=c1c(N2C3CCC2CC(Br)C3)nccn1C1CC1.
What is the InChIKey of 3-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-1-cyclopropylpyrazin-2-one?
The InChIKey is HQBAJNQIGUGAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c15-9-7-11-3-4-12(8-9)18(11)13-14(19)17(6-5-16-13)10-1-2-10/h5-6,9-12H,1-4,7-8H2.
What are the key properties of 3-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-1-cyclopropylpyrazin-2-one?
3-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-1-cyclopropylpyrazin-2-one has a molecular weight of 324.22 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-1-cyclopropylpyrazin-2-one is sourced from PubChem (CID 80666853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).