[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate

C20H19ClFNO3 — CID 2109624

IUPAC[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate
SMILESC[C@@H](OC(=O)Cc1c(F)cccc1Cl)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H19ClFNO3/c1-13(26-19(24)11-16-17(21)7-4-8-18(16)22)20(25)23-10-9-14-5-2-3-6-15(14)12-23/h2-8,13H,9-12H2,1H3/t13-/m1/s1
InChIKeyXKJIEPUZGHBYNM-CYBMUJFWSA-N
MW375.83 g/mol
LogP3.54
Rot. Bonds4

About [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate

[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate (PubChem CID 2109624) has the molecular formula C20H19ClFNO3 and a molecular weight of 375.83 g/mol. Its IUPAC name is [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate.

Molecular Properties

Compound Name[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate
PubChem CID2109624
Molecular FormulaC20H19ClFNO3
Molecular Weight375.83 g/mol
Exact Mass375.10
IUPAC Name[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate
SMILESC[C@@H](OC(=O)Cc1c(F)cccc1Cl)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H19ClFNO3/c1-13(26-19(24)11-16-17(21)7-4-8-18(16)22)20(25)23-10-9-14-5-2-3-6-15(14)12-23/h2-8,13H,9-12H2,1H3/t13-/m1/s1
InChIKeyXKJIEPUZGHBYNM-CYBMUJFWSA-N
XLogP3.54
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.83
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate with MolForge

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Related Compounds

[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667253
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 7904588
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664057
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
CID 7170414
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate
CID 8662636
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-fluorobenzoate
CID 8612271
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 7238095
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate
CID 7718260
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate
CID 7981978
2-(2-chloro-6-fluorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]acetamide
CID 55610832
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 9062306
[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate
CID 7718320

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate?
The IUPAC name of [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate (CID 2109624) is [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate.
What is the SMILES notation for [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate?
The canonical SMILES for [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate is C[C@@H](OC(=O)Cc1c(F)cccc1Cl)C(=O)N1CCc2ccccc2C1.
What is the InChIKey of [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate?
The InChIKey is XKJIEPUZGHBYNM-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H19ClFNO3/c1-13(26-19(24)11-16-17(21)7-4-8-18(16)22)20(25)23-10-9-14-5-2-3-6-15(14)12-23/h2-8,13H,9-12H2,1H3/t13-/m1/s1.
What are the key properties of [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate?
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate has a molecular weight of 375.83 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 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-(2-chloro-6-fluorophenyl)acetate is sourced from PubChem (CID 2109624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).