[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate

C21H22FNO4 — CID 8667253

IUPAC[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)O[C@H](C)C(=O)N2CCc3ccccc3C2)cc1F
InChIInChI=1S/C21H22FNO4/c1-14(21(25)23-10-9-16-5-3-4-6-17(16)13-23)27-20(24)12-15-7-8-19(26-2)18(22)11-15/h3-8,11,14H,9-10,12-13H2,1-2H3/t14-/m1/s1
InChIKeyYHLMKBFKSGRWBJ-CQSZACIVSA-N
MW371.41 g/mol
LogP2.89
Rot. Bonds5

About [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate

[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate (PubChem CID 8667253) has the molecular formula C21H22FNO4 and a molecular weight of 371.41 g/mol. Its IUPAC name is [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate.

Molecular Properties

Compound Name[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
PubChem CID8667253
Molecular FormulaC21H22FNO4
Molecular Weight371.41 g/mol
Exact Mass371.15
IUPAC Name[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)O[C@H](C)C(=O)N2CCc3ccccc3C2)cc1F
InChIInChI=1S/C21H22FNO4/c1-14(21(25)23-10-9-16-5-3-4-6-17(16)13-23)27-20(24)12-15-7-8-19(26-2)18(22)11-15/h3-8,11,14H,9-10,12-13H2,1-2H3/t14-/m1/s1
InChIKeyYHLMKBFKSGRWBJ-CQSZACIVSA-N
XLogP2.89
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate with MolForge

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Related Compounds

[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 7904588
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate
CID 2109624
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 7766907
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate
CID 42900917
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 37496065
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methoxyphenoxy)propan-1-one
CID 40746157
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 7814523
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(3,4-dimethylphenoxy)acetate
CID 8922898
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667325
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667212
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667211
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 7488792

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate?
The IUPAC name of [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate (CID 8667253) is [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate.
What is the SMILES notation for [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate?
The canonical SMILES for [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate is COc1ccc(CC(=O)O[C@H](C)C(=O)N2CCc3ccccc3C2)cc1F.
What is the InChIKey of [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate?
The InChIKey is YHLMKBFKSGRWBJ-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22FNO4/c1-14(21(25)23-10-9-16-5-3-4-6-17(16)13-23)27-20(24)12-15-7-8-19(26-2)18(22)11-15/h3-8,11,14H,9-10,12-13H2,1-2H3/t14-/m1/s1.
What are the key properties of [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate?
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate has a molecular weight of 371.41 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate is sourced from PubChem (CID 8667253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).