ethyl 2-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate

C19H18FNO3 — CID 42691565

IUPACethyl 2-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CCc2ccccc2C1c1ccc(F)cc1
InChIInChI=1S/C19H18FNO3/c1-2-24-19(23)18(22)21-12-11-13-5-3-4-6-16(13)17(21)14-7-9-15(20)10-8-14/h3-10,17H,2,11-12H2,1H3
InChIKeyXLLGJMVMOGCZCI-UHFFFAOYSA-N
MW327.36 g/mol
LogP2.86
Rot. Bonds2

About ethyl 2-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate

ethyl 2-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate (PubChem CID 42691565) has the molecular formula C19H18FNO3 and a molecular weight of 327.36 g/mol. Its IUPAC name is ethyl 2-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate
PubChem CID42691565
Molecular FormulaC19H18FNO3
Molecular Weight327.36 g/mol
Exact Mass327.13
IUPAC Nameethyl 2-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CCc2ccccc2C1c1ccc(F)cc1
InChIInChI=1S/C19H18FNO3/c1-2-24-19(23)18(22)21-12-11-13-5-3-4-6-16(13)17(21)14-7-9-15(20)10-8-14/h3-10,17H,2,11-12H2,1H3
InChIKeyXLLGJMVMOGCZCI-UHFFFAOYSA-N
XLogP2.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-methoxy-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide
CID 164851908
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
Ethyl 3-methyl-4-phenyl-3,4-dihydroisoquinoline-2(1H)-carboxylate
CID 39056
4,5-Dibenzylmorpholine-2,3-dione
CID 205355
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
Ethyl (3,4-dihydro-1H-isoquinolin-2-yl)acetate
CID 2839036
[4-(4-Fluoro-benzyl)-piperidin-1-yl]-oxo-acetic acid ethyl ester
CID 46086681
Ethyl [(1,2-diphenylethyl)amino](oxo)acetate
CID 609783
[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 ethyl 2-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate (CID 42691565) is ethyl 2-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate is CCOC(=O)C(=O)N1CCc2ccccc2C1c1ccc(F)cc1.
What is the InChIKey of ethyl 2-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate?
The InChIKey is XLLGJMVMOGCZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO3/c1-2-24-19(23)18(22)21-12-11-13-5-3-4-6-16(13)17(21)14-7-9-15(20)10-8-14/h3-10,17H,2,11-12H2,1H3.
What are the key properties of ethyl 2-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate?
ethyl 2-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate has a molecular weight of 327.36 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate is sourced from PubChem (CID 42691565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).