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

C12H13BrFN3O3S — CID 116528707

IUPAC7-(4-bromo-2-fluorophenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESO=C1NCC2CN(S(=O)(=O)c3ccc(Br)cc3F)CCN12
InChIInChI=1S/C12H13BrFN3O3S/c13-8-1-2-11(10(14)5-8)21(19,20)16-3-4-17-9(7-16)6-15-12(17)18/h1-2,5,9H,3-4,6-7H2,(H,15,18)
InChIKeyKVCFCBREYQUKFX-UHFFFAOYSA-N
MW378.22 g/mol
LogP0.99
Rot. Bonds2

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

7-(4-bromo-2-fluorophenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (PubChem CID 116528707) has the molecular formula C12H13BrFN3O3S and a molecular weight of 378.22 g/mol. Its IUPAC name is 7-(4-bromo-2-fluorophenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.

Molecular Properties

Compound Name7-(4-bromo-2-fluorophenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
PubChem CID116528707
Molecular FormulaC12H13BrFN3O3S
Molecular Weight378.22 g/mol
Exact Mass376.98
IUPAC Name7-(4-bromo-2-fluorophenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESO=C1NCC2CN(S(=O)(=O)c3ccc(Br)cc3F)CCN12
InChIInChI=1S/C12H13BrFN3O3S/c13-8-1-2-11(10(14)5-8)21(19,20)16-3-4-17-9(7-16)6-15-12(17)18/h1-2,5,9H,3-4,6-7H2,(H,15,18)
InChIKeyKVCFCBREYQUKFX-UHFFFAOYSA-N
XLogP0.99
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.22
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-bromo-2-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 116527932
(3S)-1-(4-bromo-2-fluorophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 120713063
1-(4-bromo-2-fluorophenyl)sulfonyl-4-cyclopropylpiperazine
CID 116528277
7-(4-amino-2-methylphenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 79095885
7-(4-amino-3-fluorophenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 82846171
7-(5-bromothiophen-2-yl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 79095575
1-(4-bromo-2-fluorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 120708382
1-(4-bromo-2-fluorophenyl)sulfonyl-4-methylsulfonylpiperazine
CID 116528265
[1-(4-bromo-2-fluorophenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 116527858
4-(4-bromo-2-fluorophenyl)sulfonyl-1,4-thiazinane 1,1-dioxide
CID 116528119
(8aR)-7-(4-methyl-2-nitrophenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 96533482
1-(4-bromo-2-fluorophenyl)sulfonyl-3-(trifluoromethyl)piperidine
CID 116528215

Frequently Asked Questions

What is the IUPAC name of 7-(4-bromo-2-fluorophenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The IUPAC name of 7-(4-bromo-2-fluorophenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (CID 116528707) is 7-(4-bromo-2-fluorophenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.
What is the SMILES notation for 7-(4-bromo-2-fluorophenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The canonical SMILES for 7-(4-bromo-2-fluorophenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is O=C1NCC2CN(S(=O)(=O)c3ccc(Br)cc3F)CCN12.
What is the InChIKey of 7-(4-bromo-2-fluorophenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The InChIKey is KVCFCBREYQUKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3O3S/c13-8-1-2-11(10(14)5-8)21(19,20)16-3-4-17-9(7-16)6-15-12(17)18/h1-2,5,9H,3-4,6-7H2,(H,15,18).
What are the key properties of 7-(4-bromo-2-fluorophenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
7-(4-bromo-2-fluorophenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one has a molecular weight of 378.22 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-bromo-2-fluorophenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is sourced from PubChem (CID 116528707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).