7-(2-amino-5-fluoro-4-iodophenyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one

C12H14FIN4O — CID 79091718

IUPAC7-(2-amino-5-fluoro-4-iodophenyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESNc1cc(I)c(F)cc1N1CCN2C(=O)NCC2C1
InChIInChI=1S/C12H14FIN4O/c13-8-3-11(10(15)4-9(8)14)17-1-2-18-7(6-17)5-16-12(18)19/h3-4,7H,1-2,5-6,15H2,(H,16,19)
InChIKeyBKTMCRPKXGWAEC-UHFFFAOYSA-N
MW376.17 g/mol
LogP1.23
Rot. Bonds1

About 7-(2-amino-5-fluoro-4-iodophenyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one

7-(2-amino-5-fluoro-4-iodophenyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (PubChem CID 79091718) has the molecular formula C12H14FIN4O and a molecular weight of 376.17 g/mol. Its IUPAC name is 7-(2-amino-5-fluoro-4-iodophenyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.

Molecular Properties

Compound Name7-(2-amino-5-fluoro-4-iodophenyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
PubChem CID79091718
Molecular FormulaC12H14FIN4O
Molecular Weight376.17 g/mol
Exact Mass376.02
IUPAC Name7-(2-amino-5-fluoro-4-iodophenyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESNc1cc(I)c(F)cc1N1CCN2C(=O)NCC2C1
InChIInChI=1S/C12H14FIN4O/c13-8-3-11(10(15)4-9(8)14)17-1-2-18-7(6-17)5-16-12(18)19/h3-4,7H,1-2,5-6,15H2,(H,16,19)
InChIKeyBKTMCRPKXGWAEC-UHFFFAOYSA-N
XLogP1.23
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.17
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(2-amino-5-fluoro-4-iodophenyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The IUPAC name of 7-(2-amino-5-fluoro-4-iodophenyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (CID 79091718) is 7-(2-amino-5-fluoro-4-iodophenyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.
What is the SMILES notation for 7-(2-amino-5-fluoro-4-iodophenyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The canonical SMILES for 7-(2-amino-5-fluoro-4-iodophenyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is Nc1cc(I)c(F)cc1N1CCN2C(=O)NCC2C1.
What is the InChIKey of 7-(2-amino-5-fluoro-4-iodophenyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The InChIKey is BKTMCRPKXGWAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FIN4O/c13-8-3-11(10(15)4-9(8)14)17-1-2-18-7(6-17)5-16-12(18)19/h3-4,7H,1-2,5-6,15H2,(H,16,19).
What are the key properties of 7-(2-amino-5-fluoro-4-iodophenyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
7-(2-amino-5-fluoro-4-iodophenyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one has a molecular weight of 376.17 g/mol, XLogP of 1.23, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-amino-5-fluoro-4-iodophenyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is sourced from PubChem (CID 79091718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).