1-[3-(3,3-difluorocyclobutyl)-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one

C13H16F2IN3O — CID 159390788

IUPAC1-[3-(3,3-difluorocyclobutyl)-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one
SMILESCCC(=O)N1CCn2c(C3CC(F)(F)C3)nc(I)c2C1
InChIInChI=1S/C13H16F2IN3O/c1-2-10(20)18-3-4-19-9(7-18)11(16)17-12(19)8-5-13(14,15)6-8/h8H,2-7H2,1H3
InChIKeyWWBUFKNGSIWMCI-UHFFFAOYSA-N
MW395.19 g/mol
LogP2.75
Rot. Bonds2

About 1-[3-(3,3-difluorocyclobutyl)-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one

1-[3-(3,3-difluorocyclobutyl)-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one (PubChem CID 159390788) has the molecular formula C13H16F2IN3O and a molecular weight of 395.19 g/mol. Its IUPAC name is 1-[3-(3,3-difluorocyclobutyl)-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-(3,3-difluorocyclobutyl)-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one
PubChem CID159390788
Molecular FormulaC13H16F2IN3O
Molecular Weight395.19 g/mol
Exact Mass395.03
IUPAC Name1-[3-(3,3-difluorocyclobutyl)-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one
SMILESCCC(=O)N1CCn2c(C3CC(F)(F)C3)nc(I)c2C1
InChIInChI=1S/C13H16F2IN3O/c1-2-10(20)18-3-4-19-9(7-18)11(16)17-12(19)8-5-13(14,15)6-8/h8H,2-7H2,1H3
InChIKeyWWBUFKNGSIWMCI-UHFFFAOYSA-N
XLogP2.75
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.19
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,3-difluorocyclobutyl)-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one?
The IUPAC name of 1-[3-(3,3-difluorocyclobutyl)-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one (CID 159390788) is 1-[3-(3,3-difluorocyclobutyl)-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one.
What is the SMILES notation for 1-[3-(3,3-difluorocyclobutyl)-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one?
The canonical SMILES for 1-[3-(3,3-difluorocyclobutyl)-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one is CCC(=O)N1CCn2c(C3CC(F)(F)C3)nc(I)c2C1.
What is the InChIKey of 1-[3-(3,3-difluorocyclobutyl)-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one?
The InChIKey is WWBUFKNGSIWMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2IN3O/c1-2-10(20)18-3-4-19-9(7-18)11(16)17-12(19)8-5-13(14,15)6-8/h8H,2-7H2,1H3.
What are the key properties of 1-[3-(3,3-difluorocyclobutyl)-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one?
1-[3-(3,3-difluorocyclobutyl)-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one has a molecular weight of 395.19 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,3-difluorocyclobutyl)-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one is sourced from PubChem (CID 159390788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).