2-[(3R,8aS)-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-N-(4-chloro-2-fluorophenyl)acetamide

C16H19ClFN3O2 — CID 137338814

IUPAC2-[(3R,8aS)-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-N-(4-chloro-2-fluorophenyl)acetamide
SMILESC[C@@H]1C(=O)N2CCC[C@H]2CN1CC(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C16H19ClFN3O2/c1-10-16(23)21-6-2-3-12(21)8-20(10)9-15(22)19-14-5-4-11(17)7-13(14)18/h4-5,7,10,12H,2-3,6,8-9H2,1H3,(H,19,22)/t10-,12+/m1/s1
InChIKeyCDKAOQDELRDLSQ-PWSUYJOCSA-N
MW339.80 g/mol
LogP2.11
Rot. Bonds3

About 2-[(3R,8aS)-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-N-(4-chloro-2-fluorophenyl)acetamide

2-[(3R,8aS)-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-N-(4-chloro-2-fluorophenyl)acetamide (PubChem CID 137338814) has the molecular formula C16H19ClFN3O2 and a molecular weight of 339.80 g/mol. Its IUPAC name is 2-[(3R,8aS)-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-N-(4-chloro-2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(3R,8aS)-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-N-(4-chloro-2-fluorophenyl)acetamide
PubChem CID137338814
Molecular FormulaC16H19ClFN3O2
Molecular Weight339.80 g/mol
Exact Mass339.11
IUPAC Name2-[(3R,8aS)-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-N-(4-chloro-2-fluorophenyl)acetamide
SMILESC[C@@H]1C(=O)N2CCC[C@H]2CN1CC(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C16H19ClFN3O2/c1-10-16(23)21-6-2-3-12(21)8-20(10)9-15(22)19-14-5-4-11(17)7-13(14)18/h4-5,7,10,12H,2-3,6,8-9H2,1H3,(H,19,22)/t10-,12+/m1/s1
InChIKeyCDKAOQDELRDLSQ-PWSUYJOCSA-N
XLogP2.11
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.80
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,8aS)-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-N-(4-chloro-2-fluorophenyl)acetamide?
The IUPAC name of 2-[(3R,8aS)-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-N-(4-chloro-2-fluorophenyl)acetamide (CID 137338814) is 2-[(3R,8aS)-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-N-(4-chloro-2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(3R,8aS)-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-N-(4-chloro-2-fluorophenyl)acetamide?
The canonical SMILES for 2-[(3R,8aS)-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-N-(4-chloro-2-fluorophenyl)acetamide is C[C@@H]1C(=O)N2CCC[C@H]2CN1CC(=O)Nc1ccc(Cl)cc1F.
What is the InChIKey of 2-[(3R,8aS)-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-N-(4-chloro-2-fluorophenyl)acetamide?
The InChIKey is CDKAOQDELRDLSQ-PWSUYJOCSA-N. The full InChI is InChI=1S/C16H19ClFN3O2/c1-10-16(23)21-6-2-3-12(21)8-20(10)9-15(22)19-14-5-4-11(17)7-13(14)18/h4-5,7,10,12H,2-3,6,8-9H2,1H3,(H,19,22)/t10-,12+/m1/s1.
What are the key properties of 2-[(3R,8aS)-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-N-(4-chloro-2-fluorophenyl)acetamide?
2-[(3R,8aS)-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-N-(4-chloro-2-fluorophenyl)acetamide has a molecular weight of 339.80 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,8aS)-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-N-(4-chloro-2-fluorophenyl)acetamide is sourced from PubChem (CID 137338814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).