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

C20H29FN2O2 — CID 4584998

IUPAC2-[1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-propylacetamide
SMILESCCCNC(=O)CN1CCC2(O)CCCCC2C1c1ccc(F)cc1
InChIInChI=1S/C20H29FN2O2/c1-2-12-22-18(24)14-23-13-11-20(25)10-4-3-5-17(20)19(23)15-6-8-16(21)9-7-15/h6-9,17,19,25H,2-5,10-14H2,1H3,(H,22,24)
InChIKeyYYQWSSHRVKGXIT-UHFFFAOYSA-N
MW348.46 g/mol
LogP3.02
Rot. Bonds5

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

2-[1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-propylacetamide (PubChem CID 4584998) has the molecular formula C20H29FN2O2 and a molecular weight of 348.46 g/mol. Its IUPAC name is 2-[1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-propylacetamide.

Molecular Properties

Compound Name2-[1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-propylacetamide
PubChem CID4584998
Molecular FormulaC20H29FN2O2
Molecular Weight348.46 g/mol
Exact Mass348.22
IUPAC Name2-[1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-propylacetamide
SMILESCCCNC(=O)CN1CCC2(O)CCCCC2C1c1ccc(F)cc1
InChIInChI=1S/C20H29FN2O2/c1-2-12-22-18(24)14-23-13-11-20(25)10-4-3-5-17(20)19(23)15-6-8-16(21)9-7-15/h6-9,17,19,25H,2-5,10-14H2,1H3,(H,22,24)
InChIKeyYYQWSSHRVKGXIT-UHFFFAOYSA-N
XLogP3.02
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-propylacetamide?
The IUPAC name of 2-[1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-propylacetamide (CID 4584998) is 2-[1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-propylacetamide.
What is the SMILES notation for 2-[1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-propylacetamide?
The canonical SMILES for 2-[1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-propylacetamide is CCCNC(=O)CN1CCC2(O)CCCCC2C1c1ccc(F)cc1.
What is the InChIKey of 2-[1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-propylacetamide?
The InChIKey is YYQWSSHRVKGXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN2O2/c1-2-12-22-18(24)14-23-13-11-20(25)10-4-3-5-17(20)19(23)15-6-8-16(21)9-7-15/h6-9,17,19,25H,2-5,10-14H2,1H3,(H,22,24).
What are the key properties of 2-[1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-propylacetamide?
2-[1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-propylacetamide has a molecular weight of 348.46 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-propylacetamide is sourced from PubChem (CID 4584998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).