1'-[(2-fluorophenyl)methylsulfonyl]spiro[2,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7,4'-piperidine]-1-one

C18H24FN3O3S — CID 91923662

IUPAC1'-[(2-fluorophenyl)methylsulfonyl]spiro[2,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7,4'-piperidine]-1-one
SMILESO=C1NCCN2CC3(CCN(S(=O)(=O)Cc4ccccc4F)CC3)CC12
InChIInChI=1S/C18H24FN3O3S/c19-15-4-2-1-3-14(15)12-26(24,25)22-8-5-18(6-9-22)11-16-17(23)20-7-10-21(16)13-18/h1-4,16H,5-13H2,(H,20,23)
InChIKeyQWAGTRIXYVMGJQ-UHFFFAOYSA-N
MW381.47 g/mol
LogP0.94
Rot. Bonds3

About 1'-[(2-fluorophenyl)methylsulfonyl]spiro[2,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7,4'-piperidine]-1-one

1'-[(2-fluorophenyl)methylsulfonyl]spiro[2,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7,4'-piperidine]-1-one (PubChem CID 91923662) has the molecular formula C18H24FN3O3S and a molecular weight of 381.47 g/mol. Its IUPAC name is 1'-[(2-fluorophenyl)methylsulfonyl]spiro[2,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7,4'-piperidine]-1-one.

Molecular Properties

Compound Name1'-[(2-fluorophenyl)methylsulfonyl]spiro[2,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7,4'-piperidine]-1-one
PubChem CID91923662
Molecular FormulaC18H24FN3O3S
Molecular Weight381.47 g/mol
Exact Mass381.15
IUPAC Name1'-[(2-fluorophenyl)methylsulfonyl]spiro[2,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7,4'-piperidine]-1-one
SMILESO=C1NCCN2CC3(CCN(S(=O)(=O)Cc4ccccc4F)CC3)CC12
InChIInChI=1S/C18H24FN3O3S/c19-15-4-2-1-3-14(15)12-26(24,25)22-8-5-18(6-9-22)11-16-17(23)20-7-10-21(16)13-18/h1-4,16H,5-13H2,(H,20,23)
InChIKeyQWAGTRIXYVMGJQ-UHFFFAOYSA-N
XLogP0.94
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-[(2-fluorophenyl)methylsulfonyl]spiro[2,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7,4'-piperidine]-1-one?
The IUPAC name of 1'-[(2-fluorophenyl)methylsulfonyl]spiro[2,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7,4'-piperidine]-1-one (CID 91923662) is 1'-[(2-fluorophenyl)methylsulfonyl]spiro[2,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7,4'-piperidine]-1-one.
What is the SMILES notation for 1'-[(2-fluorophenyl)methylsulfonyl]spiro[2,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7,4'-piperidine]-1-one?
The canonical SMILES for 1'-[(2-fluorophenyl)methylsulfonyl]spiro[2,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7,4'-piperidine]-1-one is O=C1NCCN2CC3(CCN(S(=O)(=O)Cc4ccccc4F)CC3)CC12.
What is the InChIKey of 1'-[(2-fluorophenyl)methylsulfonyl]spiro[2,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7,4'-piperidine]-1-one?
The InChIKey is QWAGTRIXYVMGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3O3S/c19-15-4-2-1-3-14(15)12-26(24,25)22-8-5-18(6-9-22)11-16-17(23)20-7-10-21(16)13-18/h1-4,16H,5-13H2,(H,20,23).
What are the key properties of 1'-[(2-fluorophenyl)methylsulfonyl]spiro[2,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7,4'-piperidine]-1-one?
1'-[(2-fluorophenyl)methylsulfonyl]spiro[2,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7,4'-piperidine]-1-one has a molecular weight of 381.47 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(2-fluorophenyl)methylsulfonyl]spiro[2,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7,4'-piperidine]-1-one is sourced from PubChem (CID 91923662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).