1-[(4aS)-1-(4-fluorophenyl)-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]-2,2-dimethylpropan-1-one

C22H26FN3O — CID 11696325

IUPAC1-[(4aS)-1-(4-fluorophenyl)-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C)C1
InChIInChI=1S/C22H26FN3O/c1-21(2,3)20(27)25-10-9-16-11-19-15(12-22(16,4)14-25)13-24-26(19)18-7-5-17(23)6-8-18/h5-8,11,13H,9-10,12,14H2,1-4H3/t22-/m1/s1
InChIKeyIBXGIQHHLZFIDR-JOCHJYFZSA-N
MW367.47 g/mol
LogP4.24
Rot. Bonds1

About 1-[(4aS)-1-(4-fluorophenyl)-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]-2,2-dimethylpropan-1-one

1-[(4aS)-1-(4-fluorophenyl)-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]-2,2-dimethylpropan-1-one (PubChem CID 11696325) has the molecular formula C22H26FN3O and a molecular weight of 367.47 g/mol. Its IUPAC name is 1-[(4aS)-1-(4-fluorophenyl)-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(4aS)-1-(4-fluorophenyl)-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]-2,2-dimethylpropan-1-one
PubChem CID11696325
Molecular FormulaC22H26FN3O
Molecular Weight367.47 g/mol
Exact Mass367.21
IUPAC Name1-[(4aS)-1-(4-fluorophenyl)-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C)C1
InChIInChI=1S/C22H26FN3O/c1-21(2,3)20(27)25-10-9-16-11-19-15(12-22(16,4)14-25)13-24-26(19)18-7-5-17(23)6-8-18/h5-8,11,13H,9-10,12,14H2,1-4H3/t22-/m1/s1
InChIKeyIBXGIQHHLZFIDR-JOCHJYFZSA-N
XLogP4.24
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aS)-1-(4-fluorophenyl)-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(4aS)-1-(4-fluorophenyl)-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]-2,2-dimethylpropan-1-one (CID 11696325) is 1-[(4aS)-1-(4-fluorophenyl)-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(4aS)-1-(4-fluorophenyl)-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(4aS)-1-(4-fluorophenyl)-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C)C1.
What is the InChIKey of 1-[(4aS)-1-(4-fluorophenyl)-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]-2,2-dimethylpropan-1-one?
The InChIKey is IBXGIQHHLZFIDR-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H26FN3O/c1-21(2,3)20(27)25-10-9-16-11-19-15(12-22(16,4)14-25)13-24-26(19)18-7-5-17(23)6-8-18/h5-8,11,13H,9-10,12,14H2,1-4H3/t22-/m1/s1.
What are the key properties of 1-[(4aS)-1-(4-fluorophenyl)-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]-2,2-dimethylpropan-1-one?
1-[(4aS)-1-(4-fluorophenyl)-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]-2,2-dimethylpropan-1-one has a molecular weight of 367.47 g/mol, XLogP of 4.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS)-1-(4-fluorophenyl)-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 11696325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).