2-(5-amino-3-cyclohexyl-3-fluoropiperidin-4-yl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one

C18H31FN4O — CID 134321942

IUPAC2-(5-amino-3-cyclohexyl-3-fluoropiperidin-4-yl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
SMILESNC1CNCC(F)(C2CCCCC2)C1N1CC(=O)N2CCCC2C1
InChIInChI=1S/C18H31FN4O/c19-18(13-5-2-1-3-6-13)12-21-9-15(20)17(18)22-10-14-7-4-8-23(14)16(24)11-22/h13-15,17,21H,1-12,20H2
InChIKeyJYSFGPZJGULAMS-UHFFFAOYSA-N
MW338.47 g/mol
LogP0.88
Rot. Bonds2

About 2-(5-amino-3-cyclohexyl-3-fluoropiperidin-4-yl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one

2-(5-amino-3-cyclohexyl-3-fluoropiperidin-4-yl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (PubChem CID 134321942) has the molecular formula C18H31FN4O and a molecular weight of 338.47 g/mol. Its IUPAC name is 2-(5-amino-3-cyclohexyl-3-fluoropiperidin-4-yl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.

Molecular Properties

Compound Name2-(5-amino-3-cyclohexyl-3-fluoropiperidin-4-yl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
PubChem CID134321942
Molecular FormulaC18H31FN4O
Molecular Weight338.47 g/mol
Exact Mass338.25
IUPAC Name2-(5-amino-3-cyclohexyl-3-fluoropiperidin-4-yl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
SMILESNC1CNCC(F)(C2CCCCC2)C1N1CC(=O)N2CCCC2C1
InChIInChI=1S/C18H31FN4O/c19-18(13-5-2-1-3-6-13)12-21-9-15(20)17(18)22-10-14-7-4-8-23(14)16(24)11-22/h13-15,17,21H,1-12,20H2
InChIKeyJYSFGPZJGULAMS-UHFFFAOYSA-N
XLogP0.88
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-3-cyclohexyl-3-fluoropiperidin-4-yl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The IUPAC name of 2-(5-amino-3-cyclohexyl-3-fluoropiperidin-4-yl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (CID 134321942) is 2-(5-amino-3-cyclohexyl-3-fluoropiperidin-4-yl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.
What is the SMILES notation for 2-(5-amino-3-cyclohexyl-3-fluoropiperidin-4-yl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The canonical SMILES for 2-(5-amino-3-cyclohexyl-3-fluoropiperidin-4-yl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is NC1CNCC(F)(C2CCCCC2)C1N1CC(=O)N2CCCC2C1.
What is the InChIKey of 2-(5-amino-3-cyclohexyl-3-fluoropiperidin-4-yl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The InChIKey is JYSFGPZJGULAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31FN4O/c19-18(13-5-2-1-3-6-13)12-21-9-15(20)17(18)22-10-14-7-4-8-23(14)16(24)11-22/h13-15,17,21H,1-12,20H2.
What are the key properties of 2-(5-amino-3-cyclohexyl-3-fluoropiperidin-4-yl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
2-(5-amino-3-cyclohexyl-3-fluoropiperidin-4-yl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one has a molecular weight of 338.47 g/mol, XLogP of 0.88, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-3-cyclohexyl-3-fluoropiperidin-4-yl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is sourced from PubChem (CID 134321942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).