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

C23H26FNO3 — CID 40627403

IUPAC(1S,4aS,8aR)-1-(1,3-benzodioxol-5-yl)-2-[(2-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(Cc1ccccc1F)CC2
InChIInChI=1S/C23H26FNO3/c24-19-7-2-1-5-17(19)14-25-12-11-23(26)10-4-3-6-18(23)22(25)16-8-9-20-21(13-16)28-15-27-20/h1-2,5,7-9,13,18,22,26H,3-4,6,10-12,14-15H2/t18-,22-,23+/m1/s1
InChIKeyQYCGHCGVHINPBT-YSZBQJHXSA-N
MW383.46 g/mol
LogP4.42
Rot. Bonds3

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

(1S,4aS,8aR)-1-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 40627403) has the molecular formula C23H26FNO3 and a molecular weight of 383.46 g/mol. Its IUPAC name is (1S,4aS,8aR)-1-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name(1S,4aS,8aR)-1-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID40627403
Molecular FormulaC23H26FNO3
Molecular Weight383.46 g/mol
Exact Mass383.19
IUPAC Name(1S,4aS,8aR)-1-(1,3-benzodioxol-5-yl)-2-[(2-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(Cc1ccccc1F)CC2
InChIInChI=1S/C23H26FNO3/c24-19-7-2-1-5-17(19)14-25-12-11-23(26)10-4-3-6-18(23)22(25)16-8-9-20-21(13-16)28-15-27-20/h1-2,5,7-9,13,18,22,26H,3-4,6,10-12,14-15H2/t18-,22-,23+/m1/s1
InChIKeyQYCGHCGVHINPBT-YSZBQJHXSA-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 (1S,4aS,8aR)-1-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol with MolForge

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Related Compounds

(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,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
(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
(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
(1R,4aS,8aS)-2-[(2-fluorophenyl)methyl]-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 665881
(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
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
2-[1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-pentylacetamide
CID 4300643
2-[1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(2,4-dimethylphenyl)acetamide
CID 663660
(1R,4aS,8aR)-2-[(2-chlorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 7559905

Frequently Asked Questions

What is the IUPAC name of (1S,4aS,8aR)-1-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of (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) is (1S,4aS,8aR)-1-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for (1S,4aS,8aR)-1-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for (1S,4aS,8aR)-1-(1,3-benzodioxol-5-yl)-2-[(2-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(Cc1ccccc1F)CC2.
What is the InChIKey of (1S,4aS,8aR)-1-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is QYCGHCGVHINPBT-YSZBQJHXSA-N. The full InChI is InChI=1S/C23H26FNO3/c24-19-7-2-1-5-17(19)14-25-12-11-23(26)10-4-3-6-18(23)22(25)16-8-9-20-21(13-16)28-15-27-20/h1-2,5,7-9,13,18,22,26H,3-4,6,10-12,14-15H2/t18-,22-,23+/m1/s1.
What are the key properties of (1S,4aS,8aR)-1-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
(1S,4aS,8aR)-1-(1,3-benzodioxol-5-yl)-2-[(2-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 (1S,4aS,8aR)-1-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 40627403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).