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

C12H15FN4O3S — CID 82846171

IUPAC7-(4-amino-3-fluorophenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESNc1ccc(S(=O)(=O)N2CCN3C(=O)NCC3C2)cc1F
InChIInChI=1S/C12H15FN4O3S/c13-10-5-9(1-2-11(10)14)21(19,20)16-3-4-17-8(7-16)6-15-12(17)18/h1-2,5,8H,3-4,6-7,14H2,(H,15,18)
InChIKeyVMGLHXSTUJCUFQ-UHFFFAOYSA-N
MW314.34 g/mol
LogP-0.19
Rot. Bonds2

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

7-(4-amino-3-fluorophenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (PubChem CID 82846171) has the molecular formula C12H15FN4O3S and a molecular weight of 314.34 g/mol. Its IUPAC name is 7-(4-amino-3-fluorophenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.

Molecular Properties

Compound Name7-(4-amino-3-fluorophenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
PubChem CID82846171
Molecular FormulaC12H15FN4O3S
Molecular Weight314.34 g/mol
Exact Mass314.08
IUPAC Name7-(4-amino-3-fluorophenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESNc1ccc(S(=O)(=O)N2CCN3C(=O)NCC3C2)cc1F
InChIInChI=1S/C12H15FN4O3S/c13-10-5-9(1-2-11(10)14)21(19,20)16-3-4-17-8(7-16)6-15-12(17)18/h1-2,5,8H,3-4,6-7,14H2,(H,15,18)
InChIKeyVMGLHXSTUJCUFQ-UHFFFAOYSA-N
XLogP-0.19
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-(4-bromo-2-fluorophenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 116528707
7-(4-amino-2-methylphenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 79095885
4-(4-amino-3-fluorophenyl)sulfonylpiperazine-2,6-dione
CID 82843665
4-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-fluoroaniline
CID 82844575
1-(4-amino-3-fluorophenyl)sulfonyl-N,N-diethylpyrrolidin-3-amine
CID 82846137
5-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)sulfonyl]pyridine-2-carbonitrile
CID 115682004
2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline
CID 82843705
2-[1-(4-amino-3-fluorophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 114796820
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-2-fluoroaniline
CID 82844225
7-(5-bromothiophen-2-yl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 79095575
7-[(4-aminophenyl)methylsulfonyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 79095726
2-(4-amino-3-methylphenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82856630

Frequently Asked Questions

What is the IUPAC name of 7-(4-amino-3-fluorophenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The IUPAC name of 7-(4-amino-3-fluorophenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (CID 82846171) is 7-(4-amino-3-fluorophenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.
What is the SMILES notation for 7-(4-amino-3-fluorophenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The canonical SMILES for 7-(4-amino-3-fluorophenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is Nc1ccc(S(=O)(=O)N2CCN3C(=O)NCC3C2)cc1F.
What is the InChIKey of 7-(4-amino-3-fluorophenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The InChIKey is VMGLHXSTUJCUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4O3S/c13-10-5-9(1-2-11(10)14)21(19,20)16-3-4-17-8(7-16)6-15-12(17)18/h1-2,5,8H,3-4,6-7,14H2,(H,15,18).
What are the key properties of 7-(4-amino-3-fluorophenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
7-(4-amino-3-fluorophenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one has a molecular weight of 314.34 g/mol, XLogP of -0.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-amino-3-fluorophenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is sourced from PubChem (CID 82846171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).