(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

C23H31FN4O3 — CID 176504898

IUPAC(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
SMILESCCc1nc(N2C[C@H]3C[C@@H](Oc4cccc(CN5CCCC5)c4F)[C@H](O)C[C@H]3C2)no1
InChIInChI=1S/C23H31FN4O3/c1-2-21-25-23(26-31-21)28-13-16-10-18(29)20(11-17(16)14-28)30-19-7-5-6-15(22(19)24)12-27-8-3-4-9-27/h5-7,16-18,20,29H,2-4,8-14H2,1H3/t16-,17+,18+,20+/m0/s1
InChIKeyZATJSZUGUMHCDP-JRBPQWBISA-N
MW430.52 g/mol
LogP3.02
Rot. Bonds6

About (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

(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 (PubChem CID 176504898) has the molecular formula C23H31FN4O3 and a molecular weight of 430.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID176504898
Molecular FormulaC23H31FN4O3
Molecular Weight430.52 g/mol
Exact Mass430.24
IUPAC Name(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
SMILESCCc1nc(N2C[C@H]3C[C@@H](Oc4cccc(CN5CCCC5)c4F)[C@H](O)C[C@H]3C2)no1
InChIInChI=1S/C23H31FN4O3/c1-2-21-25-23(26-31-21)28-13-16-10-18(29)20(11-17(16)14-28)30-19-7-5-6-15(22(19)24)12-27-8-3-4-9-27/h5-7,16-18,20,29H,2-4,8-14H2,1H3/t16-,17+,18+,20+/m0/s1
InChIKeyZATJSZUGUMHCDP-JRBPQWBISA-N
XLogP3.02
TPSA74.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
(3S,4R)-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine-3,4-diol
CID 104794531
1-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)-1,4-diazepan-1-yl]-2-(2-methoxyphenyl)ethanone
CID 138379026
(3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172660429
N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-2-ethyl-N,4-dimethyl-1,3-oxazole-5-carboxamide
CID 91365860
2-fluoro-3-(pyrrolidin-1-ylmethyl)phenol
CID 68619301
(3aR,5R,6R,7aS)-6-[(2-ethyl-6-methyl-3-pyridinyl)oxy]-2-[2-(4-fluorophenoxy)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 176503410
1-[(3-cyclopropyloxy-2-fluorophenyl)methyl]-4-methoxypiperidine
CID 138034260
N-[[3-[2-fluoro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N,1-dimethylcyclopropane-1-carboxamide;hydrochloride
CID 68618876
4-chloro-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine
CID 104794846
ethyl (3R)-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine-3-carboxylate
CID 104794493
methyl 3-[[(3aS,5R,6R,7aR)-2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172663765

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1nc(N2C[C@H]3C[C@@H](Oc4cccc(CN5CCCC5)c4F)[C@H](O)C[C@H]3C2)no1.
What is the InChIKey of (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?
The InChIKey is ZATJSZUGUMHCDP-JRBPQWBISA-N. The full InChI is InChI=1S/C23H31FN4O3/c1-2-21-25-23(26-31-21)28-13-16-10-18(29)20(11-17(16)14-28)30-19-7-5-6-15(22(19)24)12-27-8-3-4-9-27/h5-7,16-18,20,29H,2-4,8-14H2,1H3/t16-,17+,18+,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 430.52 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 176504898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).