(3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C22H22FN3O3 — CID 172674314

IUPAC(3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESO[C@@H]1C[C@H]2CN(c3noc(-c4ccccc4)n3)C[C@H]2C[C@H]1Oc1ccc(F)cc1
InChIInChI=1S/C22H22FN3O3/c23-17-6-8-18(9-7-17)28-20-11-16-13-26(12-15(16)10-19(20)27)22-24-21(29-25-22)14-4-2-1-3-5-14/h1-9,15-16,19-20,27H,10-13H2/t15-,16+,19+,20+/m0/s1
InChIKeySGRWFUPYAQHVBL-LNKGRISISA-N
MW395.43 g/mol
LogP3.53
Rot. Bonds4

About (3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

(3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 172674314) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID172674314
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Name(3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESO[C@@H]1C[C@H]2CN(c3noc(-c4ccccc4)n3)C[C@H]2C[C@H]1Oc1ccc(F)cc1
InChIInChI=1S/C22H22FN3O3/c23-17-6-8-18(9-7-17)28-20-11-16-13-26(12-15(16)10-19(20)27)22-24-21(29-25-22)14-4-2-1-3-5-14/h1-9,15-16,19-20,27H,10-13H2/t15-,16+,19+,20+/m0/s1
InChIKeySGRWFUPYAQHVBL-LNKGRISISA-N
XLogP3.53
TPSA71.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol with MolForge

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Related Compounds

(3aS,5R,6R,7aR)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol
CID 133112625
(3aR,5R,6R,7aS)-2-(5-ethylpyrimidin-2-yl)-6-(4-fluorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172668358
(3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-(3-fluoro-2-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172671689
(3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-(8-methoxy-4-methylquinolin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172671811
4-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-2-carboxylic acid
CID 172667008
(3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172670763
6-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-chloropyridine-3-carboxylic acid
CID 172655637
(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
methyl 3-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyrazine-2-carboxylate
CID 172660839
4-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1H-quinazolin-2-one
CID 172661193
(3aR,5R,6R,7aS)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)-6-[2-fluoro-3-(pyrrolidin-1-ylmethyl)phenoxy]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 176504898
(4-fluorophenyl)-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,4-diazepan-1-yl]methanone
CID 133481811

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 172674314) is (3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)-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-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is O[C@@H]1C[C@H]2CN(c3noc(-c4ccccc4)n3)C[C@H]2C[C@H]1Oc1ccc(F)cc1.
What is the InChIKey of (3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is SGRWFUPYAQHVBL-LNKGRISISA-N. The full InChI is InChI=1S/C22H22FN3O3/c23-17-6-8-18(9-7-17)28-20-11-16-13-26(12-15(16)10-19(20)27)22-24-21(29-25-22)14-4-2-1-3-5-14/h1-9,15-16,19-20,27H,10-13H2/t15-,16+,19+,20+/m0/s1.
What are the key properties of (3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 395.43 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 172674314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).