(3aR,5R,6R,7aS)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C18H20F2N4O3 — CID 172671550

IUPAC(3aR,5R,6R,7aS)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESO[C@@H]1C[C@H]2CN(Cc3ccc4c(c3)OC(F)(F)O4)C[C@H]2C[C@H]1n1cncn1
InChIInChI=1S/C18H20F2N4O3/c19-18(20)26-16-2-1-11(3-17(16)27-18)6-23-7-12-4-14(24-10-21-9-22-24)15(25)5-13(12)8-23/h1-3,9-10,12-15,25H,4-8H2/t12-,13+,14-,15-/m1/s1
InChIKeyYIHMDJZWRDBSRU-LXTVHRRPSA-N
MW378.38 g/mol
LogP2.04
Rot. Bonds3

About (3aR,5R,6R,7aS)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

(3aR,5R,6R,7aS)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 172671550) has the molecular formula C18H20F2N4O3 and a molecular weight of 378.38 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID172671550
Molecular FormulaC18H20F2N4O3
Molecular Weight378.38 g/mol
Exact Mass378.15
IUPAC Name(3aR,5R,6R,7aS)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESO[C@@H]1C[C@H]2CN(Cc3ccc4c(c3)OC(F)(F)O4)C[C@H]2C[C@H]1n1cncn1
InChIInChI=1S/C18H20F2N4O3/c19-18(20)26-16-2-1-11(3-17(16)27-18)6-23-7-12-4-14(24-10-21-9-22-24)15(25)5-13(12)8-23/h1-3,9-10,12-15,25H,4-8H2/t12-,13+,14-,15-/m1/s1
InChIKeyYIHMDJZWRDBSRU-LXTVHRRPSA-N
XLogP2.04
TPSA72.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aR,5R,6R,7aS)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-6-(1,2,4-triazol-1-yl)-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-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aR,5R,6R,7aS)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 172671550) is (3aR,5R,6R,7aS)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for (3aR,5R,6R,7aS)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aR,5R,6R,7aS)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is O[C@@H]1C[C@H]2CN(Cc3ccc4c(c3)OC(F)(F)O4)C[C@H]2C[C@H]1n1cncn1.
What is the InChIKey of (3aR,5R,6R,7aS)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is YIHMDJZWRDBSRU-LXTVHRRPSA-N. The full InChI is InChI=1S/C18H20F2N4O3/c19-18(20)26-16-2-1-11(3-17(16)27-18)6-23-7-12-4-14(24-10-21-9-22-24)15(25)5-13(12)8-23/h1-3,9-10,12-15,25H,4-8H2/t12-,13+,14-,15-/m1/s1.
What are the key properties of (3aR,5R,6R,7aS)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aR,5R,6R,7aS)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 378.38 g/mol, XLogP of 2.04, 3 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-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 172671550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).