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

C20H24FN3O2 — CID 172668358

IUPAC(3aR,5R,6R,7aS)-2-(5-ethylpyrimidin-2-yl)-6-(4-fluorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCCc1cnc(N2C[C@H]3C[C@@H](Oc4ccc(F)cc4)[C@H](O)C[C@H]3C2)nc1
InChIInChI=1S/C20H24FN3O2/c1-2-13-9-22-20(23-10-13)24-11-14-7-18(25)19(8-15(14)12-24)26-17-5-3-16(21)4-6-17/h3-6,9-10,14-15,18-19,25H,2,7-8,11-12H2,1H3/t14-,15+,18+,19+/m0/s1
InChIKeyAORULFSHZLRINN-OSGQAZFXSA-N
MW357.43 g/mol
LogP2.83
Rot. Bonds4

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

(3aR,5R,6R,7aS)-2-(5-ethylpyrimidin-2-yl)-6-(4-fluorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 172668358) has the molecular formula C20H24FN3O2 and a molecular weight of 357.43 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-2-(5-ethylpyrimidin-2-yl)-6-(4-fluorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-2-(5-ethylpyrimidin-2-yl)-6-(4-fluorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID172668358
Molecular FormulaC20H24FN3O2
Molecular Weight357.43 g/mol
Exact Mass357.19
IUPAC Name(3aR,5R,6R,7aS)-2-(5-ethylpyrimidin-2-yl)-6-(4-fluorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCCc1cnc(N2C[C@H]3C[C@@H](Oc4ccc(F)cc4)[C@H](O)C[C@H]3C2)nc1
InChIInChI=1S/C20H24FN3O2/c1-2-13-9-22-20(23-10-13)24-11-14-7-18(25)19(8-15(14)12-24)26-17-5-3-16(21)4-6-17/h3-6,9-10,14-15,18-19,25H,2,7-8,11-12H2,1H3/t14-,15+,18+,19+/m0/s1
InChIKeyAORULFSHZLRINN-OSGQAZFXSA-N
XLogP2.83
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7aS)-2-(5-ethylpyrimidin-2-yl)-6-(4-fluorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (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) is (3aR,5R,6R,7aS)-2-(5-ethylpyrimidin-2-yl)-6-(4-fluorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for (3aR,5R,6R,7aS)-2-(5-ethylpyrimidin-2-yl)-6-(4-fluorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aR,5R,6R,7aS)-2-(5-ethylpyrimidin-2-yl)-6-(4-fluorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is CCc1cnc(N2C[C@H]3C[C@@H](Oc4ccc(F)cc4)[C@H](O)C[C@H]3C2)nc1.
What is the InChIKey of (3aR,5R,6R,7aS)-2-(5-ethylpyrimidin-2-yl)-6-(4-fluorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is AORULFSHZLRINN-OSGQAZFXSA-N. The full InChI is InChI=1S/C20H24FN3O2/c1-2-13-9-22-20(23-10-13)24-11-14-7-18(25)19(8-15(14)12-24)26-17-5-3-16(21)4-6-17/h3-6,9-10,14-15,18-19,25H,2,7-8,11-12H2,1H3/t14-,15+,18+,19+/m0/s1.
What are the key properties of (3aR,5R,6R,7aS)-2-(5-ethylpyrimidin-2-yl)-6-(4-fluorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aR,5R,6R,7aS)-2-(5-ethylpyrimidin-2-yl)-6-(4-fluorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 357.43 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aS)-2-(5-ethylpyrimidin-2-yl)-6-(4-fluorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 172668358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).