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

C20H20FNO3 — CID 42691573

IUPAC[(2S)-1-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl] acetate
SMILESCC(=O)O[C@@H](C)C(=O)N1CCc2ccccc2C1c1ccccc1F
InChIInChI=1S/C20H20FNO3/c1-13(25-14(2)23)20(24)22-12-11-15-7-3-4-8-16(15)19(22)17-9-5-6-10-18(17)21/h3-10,13,19H,11-12H2,1-2H3/t13-,19?/m0/s1
InChIKeyIQNPNNVVZSOPOJ-YTJLLHSVSA-N
MW341.38 g/mol
LogP3.25
Rot. Bonds3

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

[(2S)-1-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl] acetate (PubChem CID 42691573) has the molecular formula C20H20FNO3 and a molecular weight of 341.38 g/mol. Its IUPAC name is [(2S)-1-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl] acetate
PubChem CID42691573
Molecular FormulaC20H20FNO3
Molecular Weight341.38 g/mol
Exact Mass341.14
IUPAC Name[(2S)-1-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl] acetate
SMILESCC(=O)O[C@@H](C)C(=O)N1CCc2ccccc2C1c1ccccc1F
InChIInChI=1S/C20H20FNO3/c1-13(25-14(2)23)20(24)22-12-11-15-7-3-4-8-16(15)19(22)17-9-5-6-10-18(17)21/h3-10,13,19H,11-12H2,1-2H3/t13-,19?/m0/s1
InChIKeyIQNPNNVVZSOPOJ-YTJLLHSVSA-N
XLogP3.25
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-fluorophenyl)methyl]-2-methoxy-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide
CID 164851908
2-(1-azabicyclo[2.2.2]octan-3-yloxy)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 164609787
US10927128, Example 69
CID 135374765
Ethyl (1S)-1-phenyl-3,4-dihydroisoquinoline-2(1H)-carboxylate
CID 25178885
1-azabicyclo[2.2.2]octan-3-yl 2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate
CID 155397533
US10927128, Example 99
CID 135374962
US10662159, Example 2
CID 138619200
US10662159, Example 3
CID 141673182
ethyl 2-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate
CID 46095417
1-[4-[[2-(2-Fluorophenyl)phenyl]methyl]piperazin-1-yl]-2-methoxyethanone
CID 134801566
ethyl 3,4-dihydroisoquinolin-2(1H)-yl(oxo)acetate
CID 3960042
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2366029

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl] acetate?
The IUPAC name of [(2S)-1-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl] acetate (CID 42691573) is [(2S)-1-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl] acetate.
What is the SMILES notation for [(2S)-1-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl] acetate?
The canonical SMILES for [(2S)-1-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl] acetate is CC(=O)O[C@@H](C)C(=O)N1CCc2ccccc2C1c1ccccc1F.
What is the InChIKey of [(2S)-1-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl] acetate?
The InChIKey is IQNPNNVVZSOPOJ-YTJLLHSVSA-N. The full InChI is InChI=1S/C20H20FNO3/c1-13(25-14(2)23)20(24)22-12-11-15-7-3-4-8-16(15)19(22)17-9-5-6-10-18(17)21/h3-10,13,19H,11-12H2,1-2H3/t13-,19?/m0/s1.
What are the key properties of [(2S)-1-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl] acetate?
[(2S)-1-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl] acetate has a molecular weight of 341.38 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 42691573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).