6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one

C17H20F3N3O — CID 139360274

IUPAC6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCN1Cc2c(cc(N3CCN4CCCC4C3)cc2C(F)(F)F)C1=O
InChIInChI=1S/C17H20F3N3O/c1-21-10-14-13(16(21)24)7-12(8-15(14)17(18,19)20)23-6-5-22-4-2-3-11(22)9-23/h7-8,11H,2-6,9-10H2,1H3
InChIKeyBGACOCYLMLTQTB-UHFFFAOYSA-N
MW339.36 g/mol
LogP2.58
Rot. Bonds1

About 6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one

6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139360274) has the molecular formula C17H20F3N3O and a molecular weight of 339.36 g/mol. Its IUPAC name is 6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID139360274
Molecular FormulaC17H20F3N3O
Molecular Weight339.36 g/mol
Exact Mass339.16
IUPAC Name6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCN1Cc2c(cc(N3CCN4CCCC4C3)cc2C(F)(F)F)C1=O
InChIInChI=1S/C17H20F3N3O/c1-21-10-14-13(16(21)24)7-12(8-15(14)17(18,19)20)23-6-5-22-4-2-3-11(22)9-23/h7-8,11H,2-6,9-10H2,1H3
InChIKeyBGACOCYLMLTQTB-UHFFFAOYSA-N
XLogP2.58
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze 6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one with MolForge

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Related Compounds

6-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165379188
2-(4-tert-butylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79930919
6-[(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360231
6-(4-hydroxy-2-methylpyrrolidine-1-carbonyl)-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360185
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoic acid
CID 79934834
2-(3-methylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79930620
2-(4-piperidin-1-ylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79922742
6-(2,5-dihydrofuran-3-yl)-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360542
1-cyclopentyl-4-[3-methyl-5-(trifluoromethyl)phenyl]piperazine
CID 58366312
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-methoxyaniline
CID 80737825
2-[4-nitro-2-(trifluoromethyl)phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 133305746
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)benzoic acid
CID 63150848

Frequently Asked Questions

What is the IUPAC name of 6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139360274) is 6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one is CN1Cc2c(cc(N3CCN4CCCC4C3)cc2C(F)(F)F)C1=O.
What is the InChIKey of 6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is BGACOCYLMLTQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O/c1-21-10-14-13(16(21)24)7-12(8-15(14)17(18,19)20)23-6-5-22-4-2-3-11(22)9-23/h7-8,11H,2-6,9-10H2,1H3.
What are the key properties of 6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one?
6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 339.36 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139360274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).