6-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one

C19H24F3N3O — CID 165379188

IUPAC6-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCC(C)N1Cc2c(cc(N3CC4CCC3CN4C)cc2C(F)(F)F)C1=O
InChIInChI=1S/C19H24F3N3O/c1-11(2)24-10-16-15(18(24)26)6-14(7-17(16)19(20,21)22)25-9-12-4-5-13(25)8-23(12)3/h6-7,11-13H,4-5,8-10H2,1-3H3
InChIKeyAWCMMYSYCLROTI-UHFFFAOYSA-N
MW367.42 g/mol
LogP3.35
Rot. Bonds2

About 6-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one

6-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 165379188) has the molecular formula C19H24F3N3O and a molecular weight of 367.42 g/mol. Its IUPAC name is 6-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID165379188
Molecular FormulaC19H24F3N3O
Molecular Weight367.42 g/mol
Exact Mass367.19
IUPAC Name6-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCC(C)N1Cc2c(cc(N3CC4CCC3CN4C)cc2C(F)(F)F)C1=O
InChIInChI=1S/C19H24F3N3O/c1-11(2)24-10-16-15(18(24)26)6-14(7-17(16)19(20,21)22)25-9-12-4-5-13(25)8-23(12)3/h6-7,11-13H,4-5,8-10H2,1-3H3
InChIKeyAWCMMYSYCLROTI-UHFFFAOYSA-N
XLogP3.35
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[(4-fluoropiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165378939
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
6-(4,4-difluorocycloheptyl)oxy-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165379239
6-[(4-ethylpiperazin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165378618
6-(1-imidazol-1-ylethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165379221
6-[(3-ethoxypiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165379126
6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165378724
6-[(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360231
4-bromo-5,6-dimethoxy-2-propan-2-yl-3H-isoindol-1-one
CID 68978296
6-(4-hydroxy-2-methylpyrrolidine-1-carbonyl)-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360185
6-[(2R)-2,4-dimethylpiperazin-1-yl]-4-(trifluoromethyl)-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one
CID 162574106
4-cyclopropyl-7-[2-[2-ethyl-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 168889088

Frequently Asked Questions

What is the IUPAC name of 6-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 6-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one (CID 165379188) is 6-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one is CC(C)N1Cc2c(cc(N3CC4CCC3CN4C)cc2C(F)(F)F)C1=O.
What is the InChIKey of 6-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is AWCMMYSYCLROTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N3O/c1-11(2)24-10-16-15(18(24)26)6-14(7-17(16)19(20,21)22)25-9-12-4-5-13(25)8-23(12)3/h6-7,11-13H,4-5,8-10H2,1-3H3.
What are the key properties of 6-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one?
6-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 367.42 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 165379188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).