3-benzyl-8-[(4-fluorophenyl)methylsulfanyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

C21H21FN2O2S — CID 3828220

IUPAC3-benzyl-8-[(4-fluorophenyl)methylsulfanyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESO=C1NC(Cc2ccccc2)C(=O)N2CCC(SCc3ccc(F)cc3)C12
InChIInChI=1S/C21H21FN2O2S/c22-16-8-6-15(7-9-16)13-27-18-10-11-24-19(18)20(25)23-17(21(24)26)12-14-4-2-1-3-5-14/h1-9,17-19H,10-13H2,(H,23,25)
InChIKeyDCYIFORSZNSSFQ-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.77
Rot. Bonds5

About 3-benzyl-8-[(4-fluorophenyl)methylsulfanyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

3-benzyl-8-[(4-fluorophenyl)methylsulfanyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 3828220) has the molecular formula C21H21FN2O2S and a molecular weight of 384.48 g/mol. Its IUPAC name is 3-benzyl-8-[(4-fluorophenyl)methylsulfanyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name3-benzyl-8-[(4-fluorophenyl)methylsulfanyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID3828220
Molecular FormulaC21H21FN2O2S
Molecular Weight384.48 g/mol
Exact Mass384.13
IUPAC Name3-benzyl-8-[(4-fluorophenyl)methylsulfanyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESO=C1NC(Cc2ccccc2)C(=O)N2CCC(SCc3ccc(F)cc3)C12
InChIInChI=1S/C21H21FN2O2S/c22-16-8-6-15(7-9-16)13-27-18-10-11-24-19(18)20(25)23-17(21(24)26)12-14-4-2-1-3-5-14/h1-9,17-19H,10-13H2,(H,23,25)
InChIKeyDCYIFORSZNSSFQ-UHFFFAOYSA-N
XLogP2.77
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-8-[(4-fluorophenyl)methylsulfanyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of 3-benzyl-8-[(4-fluorophenyl)methylsulfanyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 3828220) is 3-benzyl-8-[(4-fluorophenyl)methylsulfanyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for 3-benzyl-8-[(4-fluorophenyl)methylsulfanyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for 3-benzyl-8-[(4-fluorophenyl)methylsulfanyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is O=C1NC(Cc2ccccc2)C(=O)N2CCC(SCc3ccc(F)cc3)C12.
What is the InChIKey of 3-benzyl-8-[(4-fluorophenyl)methylsulfanyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is DCYIFORSZNSSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O2S/c22-16-8-6-15(7-9-16)13-27-18-10-11-24-19(18)20(25)23-17(21(24)26)12-14-4-2-1-3-5-14/h1-9,17-19H,10-13H2,(H,23,25).
What are the key properties of 3-benzyl-8-[(4-fluorophenyl)methylsulfanyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
3-benzyl-8-[(4-fluorophenyl)methylsulfanyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 384.48 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-8-[(4-fluorophenyl)methylsulfanyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 3828220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).