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

C23H27FN2O2 — CID 100890434

IUPAC2-[(1R,4aR,8aS)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-phenylacetamide
SMILESO=C(CN1CC[C@]2(O)CCCC[C@H]2[C@@H]1c1ccc(F)cc1)Nc1ccccc1
InChIInChI=1S/C23H27FN2O2/c24-18-11-9-17(10-12-18)22-20-8-4-5-13-23(20,28)14-15-26(22)16-21(27)25-19-6-2-1-3-7-19/h1-3,6-7,9-12,20,22,28H,4-5,8,13-16H2,(H,25,27)/t20-,22-,23+/m0/s1
InChIKeyFHFBPLPSTLMVAQ-ACIOBRDBSA-N
MW382.48 g/mol
LogP4.13
Rot. Bonds4

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

2-[(1R,4aR,8aS)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-phenylacetamide (PubChem CID 100890434) has the molecular formula C23H27FN2O2 and a molecular weight of 382.48 g/mol. Its IUPAC name is 2-[(1R,4aR,8aS)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[(1R,4aR,8aS)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-phenylacetamide
PubChem CID100890434
Molecular FormulaC23H27FN2O2
Molecular Weight382.48 g/mol
Exact Mass382.21
IUPAC Name2-[(1R,4aR,8aS)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-phenylacetamide
SMILESO=C(CN1CC[C@]2(O)CCCC[C@H]2[C@@H]1c1ccc(F)cc1)Nc1ccccc1
InChIInChI=1S/C23H27FN2O2/c24-18-11-9-17(10-12-18)22-20-8-4-5-13-23(20,28)14-15-26(22)16-21(27)25-19-6-2-1-3-7-19/h1-3,6-7,9-12,20,22,28H,4-5,8,13-16H2,(H,25,27)/t20-,22-,23+/m0/s1
InChIKeyFHFBPLPSTLMVAQ-ACIOBRDBSA-N
XLogP4.13
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1S,4aR,8aR)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-chlorophenyl)acetamide
CID 2021262
2-[(1R,4aR,8aR)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-phenylacetamide
CID 6573677
2-[1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-propylacetamide
CID 4584998
2-[(1R,4aR,8aR)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(2,4-dimethylphenyl)acetamide
CID 11907489
2-[(1R,4aR,8aS)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-phenylacetamide
CID 26917775
2-[(1R,4aR,8aR)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-phenylacetamide
CID 6568686
2-[(1R,4aS,8aS)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(furan-2-ylmethyl)acetamide
CID 11909904
2-[(1S,4aS,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methylphenyl)acetamide
CID 98354755
2-[(1S,4aR,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 110152335
(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
2-[(1S,4aS,8aR)-4a-hydroxy-1-(4-prop-2-enoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methoxyphenyl)acetamide
CID 98359272
2-[(1S,4aR,8aS)-4a-hydroxy-1-(4-prop-2-enoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methoxyphenyl)acetamide
CID 100821726

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4aR,8aS)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-phenylacetamide?
The IUPAC name of 2-[(1R,4aR,8aS)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-phenylacetamide (CID 100890434) is 2-[(1R,4aR,8aS)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[(1R,4aR,8aS)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-phenylacetamide?
The canonical SMILES for 2-[(1R,4aR,8aS)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-phenylacetamide is O=C(CN1CC[C@]2(O)CCCC[C@H]2[C@@H]1c1ccc(F)cc1)Nc1ccccc1.
What is the InChIKey of 2-[(1R,4aR,8aS)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-phenylacetamide?
The InChIKey is FHFBPLPSTLMVAQ-ACIOBRDBSA-N. The full InChI is InChI=1S/C23H27FN2O2/c24-18-11-9-17(10-12-18)22-20-8-4-5-13-23(20,28)14-15-26(22)16-21(27)25-19-6-2-1-3-7-19/h1-3,6-7,9-12,20,22,28H,4-5,8,13-16H2,(H,25,27)/t20-,22-,23+/m0/s1.
What are the key properties of 2-[(1R,4aR,8aS)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-phenylacetamide?
2-[(1R,4aR,8aS)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-phenylacetamide has a molecular weight of 382.48 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4aR,8aS)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-phenylacetamide is sourced from PubChem (CID 100890434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).