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

C22H26FN3O2 — CID 90233066

IUPACtert-butyl (4R,4aS)-1-(4-fluorophenyl)-4-methyl-4a,5,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinoline-6-carboxylate
SMILESC[C@H]1c2cnn(-c3ccc(F)cc3)c2C=C2CCN(C(=O)OC(C)(C)C)C[C@H]21
InChIInChI=1S/C22H26FN3O2/c1-14-18-12-24-26(17-7-5-16(23)6-8-17)20(18)11-15-9-10-25(13-19(14)15)21(27)28-22(2,3)4/h5-8,11-12,14,19H,9-10,13H2,1-4H3/t14-,19-/m0/s1
InChIKeyHFFLSEGFZLYIFA-LIRRHRJNSA-N
MW383.47 g/mol
LogP4.77
Rot. Bonds1

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

tert-butyl (4R,4aS)-1-(4-fluorophenyl)-4-methyl-4a,5,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinoline-6-carboxylate (PubChem CID 90233066) has the molecular formula C22H26FN3O2 and a molecular weight of 383.47 g/mol. Its IUPAC name is tert-butyl (4R,4aS)-1-(4-fluorophenyl)-4-methyl-4a,5,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinoline-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,4aS)-1-(4-fluorophenyl)-4-methyl-4a,5,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinoline-6-carboxylate
PubChem CID90233066
Molecular FormulaC22H26FN3O2
Molecular Weight383.47 g/mol
Exact Mass383.20
IUPAC Nametert-butyl (4R,4aS)-1-(4-fluorophenyl)-4-methyl-4a,5,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinoline-6-carboxylate
SMILESC[C@H]1c2cnn(-c3ccc(F)cc3)c2C=C2CCN(C(=O)OC(C)(C)C)C[C@H]21
InChIInChI=1S/C22H26FN3O2/c1-14-18-12-24-26(17-7-5-16(23)6-8-17)20(18)11-15-9-10-25(13-19(14)15)21(27)28-22(2,3)4/h5-8,11-12,14,19H,9-10,13H2,1-4H3/t14-,19-/m0/s1
InChIKeyHFFLSEGFZLYIFA-LIRRHRJNSA-N
XLogP4.77
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 ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (4R,4aS)-1-(4-fluorophenyl)-4-methyl-4a,5,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinoline-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,4aS)-1-(4-fluorophenyl)-4-methyl-4a,5,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinoline-6-carboxylate?
The IUPAC name of tert-butyl (4R,4aS)-1-(4-fluorophenyl)-4-methyl-4a,5,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinoline-6-carboxylate (CID 90233066) is tert-butyl (4R,4aS)-1-(4-fluorophenyl)-4-methyl-4a,5,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinoline-6-carboxylate.
What is the SMILES notation for tert-butyl (4R,4aS)-1-(4-fluorophenyl)-4-methyl-4a,5,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinoline-6-carboxylate?
The canonical SMILES for tert-butyl (4R,4aS)-1-(4-fluorophenyl)-4-methyl-4a,5,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinoline-6-carboxylate is C[C@H]1c2cnn(-c3ccc(F)cc3)c2C=C2CCN(C(=O)OC(C)(C)C)C[C@H]21.
What is the InChIKey of tert-butyl (4R,4aS)-1-(4-fluorophenyl)-4-methyl-4a,5,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinoline-6-carboxylate?
The InChIKey is HFFLSEGFZLYIFA-LIRRHRJNSA-N. The full InChI is InChI=1S/C22H26FN3O2/c1-14-18-12-24-26(17-7-5-16(23)6-8-17)20(18)11-15-9-10-25(13-19(14)15)21(27)28-22(2,3)4/h5-8,11-12,14,19H,9-10,13H2,1-4H3/t14-,19-/m0/s1.
What are the key properties of tert-butyl (4R,4aS)-1-(4-fluorophenyl)-4-methyl-4a,5,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinoline-6-carboxylate?
tert-butyl (4R,4aS)-1-(4-fluorophenyl)-4-methyl-4a,5,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinoline-6-carboxylate has a molecular weight of 383.47 g/mol, XLogP of 4.77, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,4aS)-1-(4-fluorophenyl)-4-methyl-4a,5,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinoline-6-carboxylate is sourced from PubChem (CID 90233066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).