(1S,4aR,8aS)-1-(4-fluorophenyl)-2-[(E)-3-phenylprop-2-enyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

C24H28FNO — CID 7546059

IUPAC(1S,4aR,8aS)-1-(4-fluorophenyl)-2-[(E)-3-phenylprop-2-enyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESO[C@@]12CCCC[C@H]1[C@@H](c1ccc(F)cc1)N(C/C=C/c1ccccc1)CC2
InChIInChI=1S/C24H28FNO/c25-21-13-11-20(12-14-21)23-22-10-4-5-15-24(22,27)16-18-26(23)17-6-9-19-7-2-1-3-8-19/h1-3,6-9,11-14,22-23,27H,4-5,10,15-18H2/b9-6+/t22-,23+,24+/m0/s1
InChIKeyWJIDANGHKXCJLA-BUWFZIITSA-N
MW365.49 g/mol
LogP5.21
Rot. Bonds4

About (1S,4aR,8aS)-1-(4-fluorophenyl)-2-[(E)-3-phenylprop-2-enyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

(1S,4aR,8aS)-1-(4-fluorophenyl)-2-[(E)-3-phenylprop-2-enyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 7546059) has the molecular formula C24H28FNO and a molecular weight of 365.49 g/mol. Its IUPAC name is (1S,4aR,8aS)-1-(4-fluorophenyl)-2-[(E)-3-phenylprop-2-enyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name(1S,4aR,8aS)-1-(4-fluorophenyl)-2-[(E)-3-phenylprop-2-enyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID7546059
Molecular FormulaC24H28FNO
Molecular Weight365.49 g/mol
Exact Mass365.22
IUPAC Name(1S,4aR,8aS)-1-(4-fluorophenyl)-2-[(E)-3-phenylprop-2-enyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESO[C@@]12CCCC[C@H]1[C@@H](c1ccc(F)cc1)N(C/C=C/c1ccccc1)CC2
InChIInChI=1S/C24H28FNO/c25-21-13-11-20(12-14-21)23-22-10-4-5-15-24(22,27)16-18-26(23)17-6-9-19-7-2-1-3-8-19/h1-3,6-9,11-14,22-23,27H,4-5,10,15-18H2/b9-6+/t22-,23+,24+/m0/s1
InChIKeyWJIDANGHKXCJLA-BUWFZIITSA-N
XLogP5.21
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.49
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,4aR,8aS)-1-(4-fluorophenyl)-2-[(E)-3-phenylprop-2-enyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4aR,8aS)-1-(4-fluorophenyl)-2-[(E)-3-phenylprop-2-enyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of (1S,4aR,8aS)-1-(4-fluorophenyl)-2-[(E)-3-phenylprop-2-enyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 7546059) is (1S,4aR,8aS)-1-(4-fluorophenyl)-2-[(E)-3-phenylprop-2-enyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for (1S,4aR,8aS)-1-(4-fluorophenyl)-2-[(E)-3-phenylprop-2-enyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for (1S,4aR,8aS)-1-(4-fluorophenyl)-2-[(E)-3-phenylprop-2-enyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is O[C@@]12CCCC[C@H]1[C@@H](c1ccc(F)cc1)N(C/C=C/c1ccccc1)CC2.
What is the InChIKey of (1S,4aR,8aS)-1-(4-fluorophenyl)-2-[(E)-3-phenylprop-2-enyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is WJIDANGHKXCJLA-BUWFZIITSA-N. The full InChI is InChI=1S/C24H28FNO/c25-21-13-11-20(12-14-21)23-22-10-4-5-15-24(22,27)16-18-26(23)17-6-9-19-7-2-1-3-8-19/h1-3,6-9,11-14,22-23,27H,4-5,10,15-18H2/b9-6+/t22-,23+,24+/m0/s1.
What are the key properties of (1S,4aR,8aS)-1-(4-fluorophenyl)-2-[(E)-3-phenylprop-2-enyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
(1S,4aR,8aS)-1-(4-fluorophenyl)-2-[(E)-3-phenylprop-2-enyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 365.49 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aR,8aS)-1-(4-fluorophenyl)-2-[(E)-3-phenylprop-2-enyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 7546059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).