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

C17H22FN3O3S — CID 91923655

IUPAC1'-(3-fluorophenyl)sulfonylspiro[2,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7,4'-piperidine]-1-one
SMILESO=C1NCCN2CC3(CCN(S(=O)(=O)c4cccc(F)c4)CC3)CC12
InChIInChI=1S/C17H22FN3O3S/c18-13-2-1-3-14(10-13)25(23,24)21-7-4-17(5-8-21)11-15-16(22)19-6-9-20(15)12-17/h1-3,10,15H,4-9,11-12H2,(H,19,22)
InChIKeyVKMGNXBVMSCJDC-UHFFFAOYSA-N
MW367.45 g/mol
LogP0.80
Rot. Bonds2

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

1'-(3-fluorophenyl)sulfonylspiro[2,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7,4'-piperidine]-1-one (PubChem CID 91923655) has the molecular formula C17H22FN3O3S and a molecular weight of 367.45 g/mol. Its IUPAC name is 1'-(3-fluorophenyl)sulfonylspiro[2,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7,4'-piperidine]-1-one.

Molecular Properties

Compound Name1'-(3-fluorophenyl)sulfonylspiro[2,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7,4'-piperidine]-1-one
PubChem CID91923655
Molecular FormulaC17H22FN3O3S
Molecular Weight367.45 g/mol
Exact Mass367.14
IUPAC Name1'-(3-fluorophenyl)sulfonylspiro[2,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7,4'-piperidine]-1-one
SMILESO=C1NCCN2CC3(CCN(S(=O)(=O)c4cccc(F)c4)CC3)CC12
InChIInChI=1S/C17H22FN3O3S/c18-13-2-1-3-14(10-13)25(23,24)21-7-4-17(5-8-21)11-15-16(22)19-6-9-20(15)12-17/h1-3,10,15H,4-9,11-12H2,(H,19,22)
InChIKeyVKMGNXBVMSCJDC-UHFFFAOYSA-N
XLogP0.80
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-(3-fluorophenyl)sulfonylspiro[2,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7,4'-piperidine]-1-one?
The IUPAC name of 1'-(3-fluorophenyl)sulfonylspiro[2,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7,4'-piperidine]-1-one (CID 91923655) is 1'-(3-fluorophenyl)sulfonylspiro[2,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7,4'-piperidine]-1-one.
What is the SMILES notation for 1'-(3-fluorophenyl)sulfonylspiro[2,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7,4'-piperidine]-1-one?
The canonical SMILES for 1'-(3-fluorophenyl)sulfonylspiro[2,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7,4'-piperidine]-1-one is O=C1NCCN2CC3(CCN(S(=O)(=O)c4cccc(F)c4)CC3)CC12.
What is the InChIKey of 1'-(3-fluorophenyl)sulfonylspiro[2,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7,4'-piperidine]-1-one?
The InChIKey is VKMGNXBVMSCJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O3S/c18-13-2-1-3-14(10-13)25(23,24)21-7-4-17(5-8-21)11-15-16(22)19-6-9-20(15)12-17/h1-3,10,15H,4-9,11-12H2,(H,19,22).
What are the key properties of 1'-(3-fluorophenyl)sulfonylspiro[2,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7,4'-piperidine]-1-one?
1'-(3-fluorophenyl)sulfonylspiro[2,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7,4'-piperidine]-1-one has a molecular weight of 367.45 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(3-fluorophenyl)sulfonylspiro[2,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7,4'-piperidine]-1-one is sourced from PubChem (CID 91923655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).