(3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C22H25FN2O5 — CID 172666969

IUPAC(3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCOc1ncc(F)cc1CN1C[C@H]2C[C@@H](Oc3ccc4c(c3)OCO4)[C@H](O)C[C@H]2C1
InChIInChI=1S/C22H25FN2O5/c1-27-22-15(4-16(23)8-24-22)11-25-9-13-5-18(26)20(6-14(13)10-25)30-17-2-3-19-21(7-17)29-12-28-19/h2-4,7-8,13-14,18,20,26H,5-6,9-12H2,1H3/t13-,14+,18+,20+/m0/s1
InChIKeyPBYIYAZWVULQEB-GOYGXENFSA-N
MW416.45 g/mol
LogP2.61
Rot. Bonds5

About (3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

(3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 172666969) has the molecular formula C22H25FN2O5 and a molecular weight of 416.45 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID172666969
Molecular FormulaC22H25FN2O5
Molecular Weight416.45 g/mol
Exact Mass416.17
IUPAC Name(3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCOc1ncc(F)cc1CN1C[C@H]2C[C@@H](Oc3ccc4c(c3)OCO4)[C@H](O)C[C@H]2C1
InChIInChI=1S/C22H25FN2O5/c1-27-22-15(4-16(23)8-24-22)11-25-9-13-5-18(26)20(6-14(13)10-25)30-17-2-3-19-21(7-17)29-12-28-19/h2-4,7-8,13-14,18,20,26H,5-6,9-12H2,1H3/t13-,14+,18+,20+/m0/s1
InChIKeyPBYIYAZWVULQEB-GOYGXENFSA-N
XLogP2.61
TPSA73.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol with MolForge

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Related Compounds

(3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172655927
(3aR,5R,6R,7aS)-2-[(2-amino-3-pyridinyl)methyl]-6-(1,3-benzodioxol-5-yloxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172659022
(3aR,5R,6R,7aS)-2-(1,3-benzodioxol-4-ylmethyl)-6-(1,3-benzodioxol-5-yloxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172670704
(3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-[(1-ethylimidazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172661937
(3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-[2-(1H-pyrazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172668915
(3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-[(4,4-difluorocyclohexyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172670580
(3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-(1H-indol-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172661848
(3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-(5-propyl-1,3,4-oxadiazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172674015
(3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-(2-methylsulfanylpyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172667074
[(3aS,5R,6R,7aR)-5-(1,3-benzodioxol-5-yloxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-cyclopent-3-en-1-ylmethanone
CID 172657881
1-[(3aS,5R,6R,7aR)-5-(1,3-benzodioxol-5-yloxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-amino-2-methylpropan-1-one
CID 172661599
(3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172658346

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 172666969) is (3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for (3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is COc1ncc(F)cc1CN1C[C@H]2C[C@@H](Oc3ccc4c(c3)OCO4)[C@H](O)C[C@H]2C1.
What is the InChIKey of (3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is PBYIYAZWVULQEB-GOYGXENFSA-N. The full InChI is InChI=1S/C22H25FN2O5/c1-27-22-15(4-16(23)8-24-22)11-25-9-13-5-18(26)20(6-14(13)10-25)30-17-2-3-19-21(7-17)29-12-28-19/h2-4,7-8,13-14,18,20,26H,5-6,9-12H2,1H3/t13-,14+,18+,20+/m0/s1.
What are the key properties of (3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 416.45 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 172666969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).