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

C24H30FNO2 — CID 6357852

IUPAC(1S,4aR,8aR)-1-(2-ethoxyphenyl)-2-[(3-fluorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCCOc1ccccc1[C@@H]1[C@H]2CCCC[C@@]2(O)CCN1Cc1cccc(F)c1
InChIInChI=1S/C24H30FNO2/c1-2-28-22-12-4-3-10-20(22)23-21-11-5-6-13-24(21,27)14-15-26(23)17-18-8-7-9-19(25)16-18/h3-4,7-10,12,16,21,23,27H,2,5-6,11,13-15,17H2,1H3/t21-,23-,24-/m1/s1
InChIKeyUCEGOWGVZLOCAE-GMKZXUHWSA-N
MW383.51 g/mol
LogP5.09
Rot. Bonds5

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

(1S,4aR,8aR)-1-(2-ethoxyphenyl)-2-[(3-fluorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 6357852) has the molecular formula C24H30FNO2 and a molecular weight of 383.51 g/mol. Its IUPAC name is (1S,4aR,8aR)-1-(2-ethoxyphenyl)-2-[(3-fluorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name(1S,4aR,8aR)-1-(2-ethoxyphenyl)-2-[(3-fluorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID6357852
Molecular FormulaC24H30FNO2
Molecular Weight383.51 g/mol
Exact Mass383.23
IUPAC Name(1S,4aR,8aR)-1-(2-ethoxyphenyl)-2-[(3-fluorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCCOc1ccccc1[C@@H]1[C@H]2CCCC[C@@]2(O)CCN1Cc1cccc(F)c1
InChIInChI=1S/C24H30FNO2/c1-2-28-22-12-4-3-10-20(22)23-21-11-5-6-13-24(21,27)14-15-26(23)17-18-8-7-9-19(25)16-18/h3-4,7-10,12,16,21,23,27H,2,5-6,11,13-15,17H2,1H3/t21-,23-,24-/m1/s1
InChIKeyUCEGOWGVZLOCAE-GMKZXUHWSA-N
XLogP5.09
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.51
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,4aR,8aR)-1-(2-ethoxyphenyl)-2-[(3-fluorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of (1S,4aR,8aR)-1-(2-ethoxyphenyl)-2-[(3-fluorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 6357852) is (1S,4aR,8aR)-1-(2-ethoxyphenyl)-2-[(3-fluorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for (1S,4aR,8aR)-1-(2-ethoxyphenyl)-2-[(3-fluorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for (1S,4aR,8aR)-1-(2-ethoxyphenyl)-2-[(3-fluorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is CCOc1ccccc1[C@@H]1[C@H]2CCCC[C@@]2(O)CCN1Cc1cccc(F)c1.
What is the InChIKey of (1S,4aR,8aR)-1-(2-ethoxyphenyl)-2-[(3-fluorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is UCEGOWGVZLOCAE-GMKZXUHWSA-N. The full InChI is InChI=1S/C24H30FNO2/c1-2-28-22-12-4-3-10-20(22)23-21-11-5-6-13-24(21,27)14-15-26(23)17-18-8-7-9-19(25)16-18/h3-4,7-10,12,16,21,23,27H,2,5-6,11,13-15,17H2,1H3/t21-,23-,24-/m1/s1.
What are the key properties of (1S,4aR,8aR)-1-(2-ethoxyphenyl)-2-[(3-fluorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
(1S,4aR,8aR)-1-(2-ethoxyphenyl)-2-[(3-fluorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 383.51 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aR,8aR)-1-(2-ethoxyphenyl)-2-[(3-fluorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 6357852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).