[1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-thiophen-2-ylmethanone

C20H22FNO2S — CID 3945398

IUPAC[1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCC2(O)CCCCC2C1c1ccc(F)cc1
InChIInChI=1S/C20H22FNO2S/c21-15-8-6-14(7-9-15)18-16-4-1-2-10-20(16,24)11-12-22(18)19(23)17-5-3-13-25-17/h3,5-9,13,16,18,24H,1-2,4,10-12H2
InChIKeyWYSKVKOLVZYRPG-UHFFFAOYSA-N
MW359.47 g/mol
LogP4.40
Rot. Bonds2

About [1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-thiophen-2-ylmethanone

[1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-thiophen-2-ylmethanone (PubChem CID 3945398) has the molecular formula C20H22FNO2S and a molecular weight of 359.47 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-thiophen-2-ylmethanone
PubChem CID3945398
Molecular FormulaC20H22FNO2S
Molecular Weight359.47 g/mol
Exact Mass359.14
IUPAC Name[1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCC2(O)CCCCC2C1c1ccc(F)cc1
InChIInChI=1S/C20H22FNO2S/c21-15-8-6-14(7-9-15)18-16-4-1-2-10-20(16,24)11-12-22(18)19(23)17-5-3-13-25-17/h3,5-9,13,16,18,24H,1-2,4,10-12H2
InChIKeyWYSKVKOLVZYRPG-UHFFFAOYSA-N
XLogP4.40
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-thiophen-2-ylmethanone?
The IUPAC name of [1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-thiophen-2-ylmethanone (CID 3945398) is [1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CCC2(O)CCCCC2C1c1ccc(F)cc1.
What is the InChIKey of [1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-thiophen-2-ylmethanone?
The InChIKey is WYSKVKOLVZYRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO2S/c21-15-8-6-14(7-9-15)18-16-4-1-2-10-20(16,24)11-12-22(18)19(23)17-5-3-13-25-17/h3,5-9,13,16,18,24H,1-2,4,10-12H2.
What are the key properties of [1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-thiophen-2-ylmethanone?
[1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-thiophen-2-ylmethanone has a molecular weight of 359.47 g/mol, XLogP of 4.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 3945398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).