(7S,8aR)-2-(4-fluorophenyl)sulfonyl-7-methyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one

C14H17FN2O3S — CID 10852583

IUPAC(7S,8aR)-2-(4-fluorophenyl)sulfonyl-7-methyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESC[C@H]1C[C@@H]2CN(S(=O)(=O)c3ccc(F)cc3)CCN2C1=O
InChIInChI=1S/C14H17FN2O3S/c1-10-8-12-9-16(6-7-17(12)14(10)18)21(19,20)13-4-2-11(15)3-5-13/h2-5,10,12H,6-9H2,1H3/t10-,12+/m0/s1
InChIKeyHLCNGQUVATVPOP-CMPLNLGQSA-N
MW312.37 g/mol
LogP1.07
Rot. Bonds2

About (7S,8aR)-2-(4-fluorophenyl)sulfonyl-7-methyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one

(7S,8aR)-2-(4-fluorophenyl)sulfonyl-7-methyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (PubChem CID 10852583) has the molecular formula C14H17FN2O3S and a molecular weight of 312.37 g/mol. Its IUPAC name is (7S,8aR)-2-(4-fluorophenyl)sulfonyl-7-methyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.

Molecular Properties

Compound Name(7S,8aR)-2-(4-fluorophenyl)sulfonyl-7-methyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
PubChem CID10852583
Molecular FormulaC14H17FN2O3S
Molecular Weight312.37 g/mol
Exact Mass312.09
IUPAC Name(7S,8aR)-2-(4-fluorophenyl)sulfonyl-7-methyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESC[C@H]1C[C@@H]2CN(S(=O)(=O)c3ccc(F)cc3)CCN2C1=O
InChIInChI=1S/C14H17FN2O3S/c1-10-8-12-9-16(6-7-17(12)14(10)18)21(19,20)13-4-2-11(15)3-5-13/h2-5,10,12H,6-9H2,1H3/t10-,12+/m0/s1
InChIKeyHLCNGQUVATVPOP-CMPLNLGQSA-N
XLogP1.07
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(7R,8aR)-2-(4-fluorophenyl)sulfonyl-7-methyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 10495308
1-(4-fluorophenyl)sulfonyl-3-methylpyrrolidine
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(3R,5R)-1-(4-fluorophenyl)sulfonyl-3,5-dimethylpiperidine
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(3aR,7aS)-5-(4-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridin-2-one
CID 52936856
3-bromo-1-(4-fluorophenyl)sulfonylpyrrolidine
CID 80666772
1-(4-fluorophenyl)sulfonylpyrrolidin-3-amine
CID 62067673
1-(4-fluorophenyl)sulfonyl-3-methoxypyrrolidine
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ethane;1-(4-fluorophenyl)sulfonylpiperidin-4-one
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1-(4-tert-butylphenyl)sulfonyl-4-(4-fluorophenyl)sulfonylpiperazine
CID 4510553
2-(4-fluorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
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Frequently Asked Questions

What is the IUPAC name of (7S,8aR)-2-(4-fluorophenyl)sulfonyl-7-methyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The IUPAC name of (7S,8aR)-2-(4-fluorophenyl)sulfonyl-7-methyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (CID 10852583) is (7S,8aR)-2-(4-fluorophenyl)sulfonyl-7-methyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.
What is the SMILES notation for (7S,8aR)-2-(4-fluorophenyl)sulfonyl-7-methyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The canonical SMILES for (7S,8aR)-2-(4-fluorophenyl)sulfonyl-7-methyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is C[C@H]1C[C@@H]2CN(S(=O)(=O)c3ccc(F)cc3)CCN2C1=O.
What is the InChIKey of (7S,8aR)-2-(4-fluorophenyl)sulfonyl-7-methyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The InChIKey is HLCNGQUVATVPOP-CMPLNLGQSA-N. The full InChI is InChI=1S/C14H17FN2O3S/c1-10-8-12-9-16(6-7-17(12)14(10)18)21(19,20)13-4-2-11(15)3-5-13/h2-5,10,12H,6-9H2,1H3/t10-,12+/m0/s1.
What are the key properties of (7S,8aR)-2-(4-fluorophenyl)sulfonyl-7-methyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
(7S,8aR)-2-(4-fluorophenyl)sulfonyl-7-methyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one has a molecular weight of 312.37 g/mol, XLogP of 1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8aR)-2-(4-fluorophenyl)sulfonyl-7-methyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is sourced from PubChem (CID 10852583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).