(3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-(2H-indazol-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C22H24FN3O2 — CID 172662212

IUPAC(3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-(2H-indazol-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESO[C@@H]1C[C@H]2CN(Cc3[nH]nc4ccccc34)C[C@H]2C[C@H]1Oc1ccc(F)cc1
InChIInChI=1S/C22H24FN3O2/c23-16-5-7-17(8-6-16)28-22-10-15-12-26(11-14(15)9-21(22)27)13-20-18-3-1-2-4-19(18)24-25-20/h1-8,14-15,21-22,27H,9-13H2,(H,24,25)/t14-,15+,21+,22+/m0/s1
InChIKeyNZAJAAAFCWPNGJ-AWIYMXTFSA-N
MW381.45 g/mol
LogP3.35
Rot. Bonds4

About (3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-(2H-indazol-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

(3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-(2H-indazol-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 172662212) has the molecular formula C22H24FN3O2 and a molecular weight of 381.45 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-(2H-indazol-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-(2H-indazol-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID172662212
Molecular FormulaC22H24FN3O2
Molecular Weight381.45 g/mol
Exact Mass381.19
IUPAC Name(3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-(2H-indazol-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESO[C@@H]1C[C@H]2CN(Cc3[nH]nc4ccccc34)C[C@H]2C[C@H]1Oc1ccc(F)cc1
InChIInChI=1S/C22H24FN3O2/c23-16-5-7-17(8-6-16)28-22-10-15-12-26(11-14(15)9-21(22)27)13-20-18-3-1-2-4-19(18)24-25-20/h1-8,14-15,21-22,27H,9-13H2,(H,24,25)/t14-,15+,21+,22+/m0/s1
InChIKeyNZAJAAAFCWPNGJ-AWIYMXTFSA-N
XLogP3.35
TPSA61.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-(2H-indazol-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol 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 (3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-(2H-indazol-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-(2H-indazol-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 172662212) is (3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-(2H-indazol-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for (3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-(2H-indazol-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-(2H-indazol-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is O[C@@H]1C[C@H]2CN(Cc3[nH]nc4ccccc34)C[C@H]2C[C@H]1Oc1ccc(F)cc1.
What is the InChIKey of (3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-(2H-indazol-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is NZAJAAAFCWPNGJ-AWIYMXTFSA-N. The full InChI is InChI=1S/C22H24FN3O2/c23-16-5-7-17(8-6-16)28-22-10-15-12-26(11-14(15)9-21(22)27)13-20-18-3-1-2-4-19(18)24-25-20/h1-8,14-15,21-22,27H,9-13H2,(H,24,25)/t14-,15+,21+,22+/m0/s1.
What are the key properties of (3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-(2H-indazol-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-(2H-indazol-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 381.45 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-(2H-indazol-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 172662212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).