tert-butyl (4aS)-1-(4-fluorophenyl)-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-carboxylate

C22H26FN3O2 — CID 58333348

IUPACtert-butyl (4aS)-1-(4-fluorophenyl)-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C)C1
InChIInChI=1S/C22H26FN3O2/c1-21(2,3)28-20(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
InChIKeyXMSJDMNUOBXHMC-JOCHJYFZSA-N
MW383.47 g/mol
LogP4.60
Rot. Bonds1

About tert-butyl (4aS)-1-(4-fluorophenyl)-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-carboxylate

tert-butyl (4aS)-1-(4-fluorophenyl)-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-carboxylate (PubChem CID 58333348) has the molecular formula C22H26FN3O2 and a molecular weight of 383.47 g/mol. Its IUPAC name is tert-butyl (4aS)-1-(4-fluorophenyl)-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aS)-1-(4-fluorophenyl)-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-carboxylate
PubChem CID58333348
Molecular FormulaC22H26FN3O2
Molecular Weight383.47 g/mol
Exact Mass383.20
IUPAC Nametert-butyl (4aS)-1-(4-fluorophenyl)-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C)C1
InChIInChI=1S/C22H26FN3O2/c1-21(2,3)28-20(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
InChIKeyXMSJDMNUOBXHMC-JOCHJYFZSA-N
XLogP4.60
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aS)-1-(4-fluorophenyl)-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-carboxylate?
The IUPAC name of tert-butyl (4aS)-1-(4-fluorophenyl)-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-carboxylate (CID 58333348) is tert-butyl (4aS)-1-(4-fluorophenyl)-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-carboxylate.
What is the SMILES notation for tert-butyl (4aS)-1-(4-fluorophenyl)-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-carboxylate?
The canonical SMILES for tert-butyl (4aS)-1-(4-fluorophenyl)-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-carboxylate is CC(C)(C)OC(=O)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C)C1.
What is the InChIKey of tert-butyl (4aS)-1-(4-fluorophenyl)-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-carboxylate?
The InChIKey is XMSJDMNUOBXHMC-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H26FN3O2/c1-21(2,3)28-20(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 tert-butyl (4aS)-1-(4-fluorophenyl)-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-carboxylate?
tert-butyl (4aS)-1-(4-fluorophenyl)-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-carboxylate has a molecular weight of 383.47 g/mol, XLogP of 4.60, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aS)-1-(4-fluorophenyl)-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-carboxylate is sourced from PubChem (CID 58333348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).