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

C19H18FNO3 — CID 7864148

IUPAC[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-fluorobenzoate
SMILESC[C@H](OC(=O)c1ccccc1F)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C19H18FNO3/c1-13(24-19(23)16-8-4-5-9-17(16)20)18(22)21-11-10-14-6-2-3-7-15(14)12-21/h2-9,13H,10-12H2,1H3/t13-/m0/s1
InChIKeyUQGIJHITDBAZLU-ZDUSSCGKSA-N
MW327.36 g/mol
LogP2.96
Rot. Bonds3

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

[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-fluorobenzoate (PubChem CID 7864148) has the molecular formula C19H18FNO3 and a molecular weight of 327.36 g/mol. Its IUPAC name is [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-fluorobenzoate.

Molecular Properties

Compound Name[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-fluorobenzoate
PubChem CID7864148
Molecular FormulaC19H18FNO3
Molecular Weight327.36 g/mol
Exact Mass327.13
IUPAC Name[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-fluorobenzoate
SMILESC[C@H](OC(=O)c1ccccc1F)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C19H18FNO3/c1-13(24-19(23)16-8-4-5-9-17(16)20)18(22)21-11-10-14-6-2-3-7-15(14)12-21/h2-9,13H,10-12H2,1H3/t13-/m0/s1
InChIKeyUQGIJHITDBAZLU-ZDUSSCGKSA-N
XLogP2.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-fluorobenzoate 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 [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-fluorobenzoate?
The IUPAC name of [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-fluorobenzoate (CID 7864148) is [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-fluorobenzoate.
What is the SMILES notation for [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-fluorobenzoate?
The canonical SMILES for [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-fluorobenzoate is C[C@H](OC(=O)c1ccccc1F)C(=O)N1CCc2ccccc2C1.
What is the InChIKey of [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-fluorobenzoate?
The InChIKey is UQGIJHITDBAZLU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H18FNO3/c1-13(24-19(23)16-8-4-5-9-17(16)20)18(22)21-11-10-14-6-2-3-7-15(14)12-21/h2-9,13H,10-12H2,1H3/t13-/m0/s1.
What are the key properties of [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-fluorobenzoate?
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-fluorobenzoate has a molecular weight of 327.36 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-fluorobenzoate is sourced from PubChem (CID 7864148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).