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

C18H16FNO3 — CID 71958439

IUPACmethyl 2-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)N1CCc2ccccc2C1c1ccccc1F
InChIInChI=1S/C18H16FNO3/c1-23-18(22)17(21)20-11-10-12-6-2-3-7-13(12)16(20)14-8-4-5-9-15(14)19/h2-9,16H,10-11H2,1H3
InChIKeyQBVPDUXDLIOWQD-UHFFFAOYSA-N
MW313.33 g/mol
LogP2.47
Rot. Bonds1

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

methyl 2-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate (PubChem CID 71958439) has the molecular formula C18H16FNO3 and a molecular weight of 313.33 g/mol. Its IUPAC name is methyl 2-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate
PubChem CID71958439
Molecular FormulaC18H16FNO3
Molecular Weight313.33 g/mol
Exact Mass313.11
IUPAC Namemethyl 2-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)N1CCc2ccccc2C1c1ccccc1F
InChIInChI=1S/C18H16FNO3/c1-23-18(22)17(21)20-11-10-12-6-2-3-7-13(12)16(20)14-8-4-5-9-15(14)19/h2-9,16H,10-11H2,1H3
InChIKeyQBVPDUXDLIOWQD-UHFFFAOYSA-N
XLogP2.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate?
The IUPAC name of methyl 2-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate (CID 71958439) is methyl 2-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate?
The canonical SMILES for methyl 2-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate is COC(=O)C(=O)N1CCc2ccccc2C1c1ccccc1F.
What is the InChIKey of methyl 2-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate?
The InChIKey is QBVPDUXDLIOWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO3/c1-23-18(22)17(21)20-11-10-12-6-2-3-7-13(12)16(20)14-8-4-5-9-15(14)19/h2-9,16H,10-11H2,1H3.
What are the key properties of methyl 2-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate?
methyl 2-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate has a molecular weight of 313.33 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate is sourced from PubChem (CID 71958439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).