(1R,4aS,8aR)-1-(1,3-benzodioxol-5-yl)-2-[(3-fluorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

C23H26FNO3 — CID 11888602

IUPAC(1R,4aS,8aR)-1-(1,3-benzodioxol-5-yl)-2-[(3-fluorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESO[C@]12CCCC[C@@H]1[C@H](c1ccc3c(c1)OCO3)N(Cc1cccc(F)c1)CC2
InChIInChI=1S/C23H26FNO3/c24-18-5-3-4-16(12-18)14-25-11-10-23(26)9-2-1-6-19(23)22(25)17-7-8-20-21(13-17)28-15-27-20/h3-5,7-8,12-13,19,22,26H,1-2,6,9-11,14-15H2/t19-,22+,23+/m1/s1
InChIKeyORZUIMGMXAQGPX-OIBXWCBGSA-N
MW383.46 g/mol
LogP4.42
Rot. Bonds3

About (1R,4aS,8aR)-1-(1,3-benzodioxol-5-yl)-2-[(3-fluorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

(1R,4aS,8aR)-1-(1,3-benzodioxol-5-yl)-2-[(3-fluorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 11888602) has the molecular formula C23H26FNO3 and a molecular weight of 383.46 g/mol. Its IUPAC name is (1R,4aS,8aR)-1-(1,3-benzodioxol-5-yl)-2-[(3-fluorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name(1R,4aS,8aR)-1-(1,3-benzodioxol-5-yl)-2-[(3-fluorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID11888602
Molecular FormulaC23H26FNO3
Molecular Weight383.46 g/mol
Exact Mass383.19
IUPAC Name(1R,4aS,8aR)-1-(1,3-benzodioxol-5-yl)-2-[(3-fluorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESO[C@]12CCCC[C@@H]1[C@H](c1ccc3c(c1)OCO3)N(Cc1cccc(F)c1)CC2
InChIInChI=1S/C23H26FNO3/c24-18-5-3-4-16(12-18)14-25-11-10-23(26)9-2-1-6-19(23)22(25)17-7-8-20-21(13-17)28-15-27-20/h3-5,7-8,12-13,19,22,26H,1-2,6,9-11,14-15H2/t19-,22+,23+/m1/s1
InChIKeyORZUIMGMXAQGPX-OIBXWCBGSA-N
XLogP4.42
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,4aS,8aR)-1-(1,3-benzodioxol-5-yl)-2-[(3-fluorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol with MolForge

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Related Compounds

(1S,4aS,8aR)-1-(1,3-benzodioxol-5-yl)-2-[(4-fluorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 40627381
(1S,4aS,8aS)-1-(1,3-benzodioxol-5-yl)-2-[(4-fluorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 7177303
(1S,4aS,8aR)-1-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 40627403
(1R,4aS,8aR)-1-(1,3-benzodioxol-5-yl)-2-[(2-chlorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 6587481
(1R,4aR,8aS)-2-[(3-fluorophenyl)methyl]-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 2009858
(1R,4aS,8aS)-1-(1,3-benzodioxol-5-yl)-2-[(2-chlorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 100884869
(1R)-1-(1,3-benzodioxol-5-yl)-2-(3-phenylprop-2-enyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 171157784
2-[(1R,4aR,8aS)-1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-(4-chlorophenyl)ethanone
CID 100885563
(1S,4aR,8aR)-1-(2-ethoxyphenyl)-2-[(3-fluorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 6357852
[(1R)-1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(furan-2-yl)methanone
CID 127254176
[(1R,4aS,8aR)-1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(furan-2-yl)methanone
CID 6569473
2-[(1R)-1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-pentylacetamide
CID 127254135

Frequently Asked Questions

What is the IUPAC name of (1R,4aS,8aR)-1-(1,3-benzodioxol-5-yl)-2-[(3-fluorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of (1R,4aS,8aR)-1-(1,3-benzodioxol-5-yl)-2-[(3-fluorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 11888602) is (1R,4aS,8aR)-1-(1,3-benzodioxol-5-yl)-2-[(3-fluorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for (1R,4aS,8aR)-1-(1,3-benzodioxol-5-yl)-2-[(3-fluorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for (1R,4aS,8aR)-1-(1,3-benzodioxol-5-yl)-2-[(3-fluorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is O[C@]12CCCC[C@@H]1[C@H](c1ccc3c(c1)OCO3)N(Cc1cccc(F)c1)CC2.
What is the InChIKey of (1R,4aS,8aR)-1-(1,3-benzodioxol-5-yl)-2-[(3-fluorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is ORZUIMGMXAQGPX-OIBXWCBGSA-N. The full InChI is InChI=1S/C23H26FNO3/c24-18-5-3-4-16(12-18)14-25-11-10-23(26)9-2-1-6-19(23)22(25)17-7-8-20-21(13-17)28-15-27-20/h3-5,7-8,12-13,19,22,26H,1-2,6,9-11,14-15H2/t19-,22+,23+/m1/s1.
What are the key properties of (1R,4aS,8aR)-1-(1,3-benzodioxol-5-yl)-2-[(3-fluorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
(1R,4aS,8aR)-1-(1,3-benzodioxol-5-yl)-2-[(3-fluorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 383.46 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,8aR)-1-(1,3-benzodioxol-5-yl)-2-[(3-fluorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 11888602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).