(3aS,5S,6R,7aR)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol

C20H26FN3O2 — CID 77086900

IUPAC(3aS,5S,6R,7aR)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol
SMILESCc1cc(C)n(-c2ccc(F)cc2CN2C[C@H]3C[C@H](O)[C@H](O)C[C@H]3C2)n1
InChIInChI=1S/C20H26FN3O2/c1-12-5-13(2)24(22-12)18-4-3-17(21)6-16(18)11-23-9-14-7-19(25)20(26)8-15(14)10-23/h3-6,14-15,19-20,25-26H,7-11H2,1-2H3/t14-,15+,19+,20-
InChIKeySHKVWEGAXNBYDL-FYXYJPLOSA-N
MW359.45 g/mol
LogP2.19
Rot. Bonds3

About (3aS,5S,6R,7aR)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol

(3aS,5S,6R,7aR)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol (PubChem CID 77086900) has the molecular formula C20H26FN3O2 and a molecular weight of 359.45 g/mol. Its IUPAC name is (3aS,5S,6R,7aR)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol.

Molecular Properties

Compound Name(3aS,5S,6R,7aR)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol
PubChem CID77086900
Molecular FormulaC20H26FN3O2
Molecular Weight359.45 g/mol
Exact Mass359.20
IUPAC Name(3aS,5S,6R,7aR)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol
SMILESCc1cc(C)n(-c2ccc(F)cc2CN2C[C@H]3C[C@H](O)[C@H](O)C[C@H]3C2)n1
InChIInChI=1S/C20H26FN3O2/c1-12-5-13(2)24(22-12)18-4-3-17(21)6-16(18)11-23-9-14-7-19(25)20(26)8-15(14)10-23/h3-6,14-15,19-20,25-26H,7-11H2,1-2H3/t14-,15+,19+,20-
InChIKeySHKVWEGAXNBYDL-FYXYJPLOSA-N
XLogP2.19
TPSA61.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aS,5S,6R,7aR)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6R,7aR)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol?
The IUPAC name of (3aS,5S,6R,7aR)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol (CID 77086900) is (3aS,5S,6R,7aR)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol.
What is the SMILES notation for (3aS,5S,6R,7aR)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol?
The canonical SMILES for (3aS,5S,6R,7aR)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol is Cc1cc(C)n(-c2ccc(F)cc2CN2C[C@H]3C[C@H](O)[C@H](O)C[C@H]3C2)n1.
What is the InChIKey of (3aS,5S,6R,7aR)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol?
The InChIKey is SHKVWEGAXNBYDL-FYXYJPLOSA-N. The full InChI is InChI=1S/C20H26FN3O2/c1-12-5-13(2)24(22-12)18-4-3-17(21)6-16(18)11-23-9-14-7-19(25)20(26)8-15(14)10-23/h3-6,14-15,19-20,25-26H,7-11H2,1-2H3/t14-,15+,19+,20-.
What are the key properties of (3aS,5S,6R,7aR)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol?
(3aS,5S,6R,7aR)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol has a molecular weight of 359.45 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6R,7aR)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol is sourced from PubChem (CID 77086900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).