propan-2-yl 2-[[1-(3,5-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzoate

C26H25F2NO2 — CID 141355306

IUPACpropan-2-yl 2-[[1-(3,5-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzoate
SMILESCC(C)OC(=O)c1ccccc1CN1CCc2ccccc2C1c1cc(F)cc(F)c1
InChIInChI=1S/C26H25F2NO2/c1-17(2)31-26(30)24-10-6-4-8-19(24)16-29-12-11-18-7-3-5-9-23(18)25(29)20-13-21(27)15-22(28)14-20/h3-10,13-15,17,25H,11-12,16H2,1-2H3
InChIKeyXLFKDTAQCAVZDZ-UHFFFAOYSA-N
MW421.49 g/mol
LogP5.68
Rot. Bonds5

About propan-2-yl 2-[[1-(3,5-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzoate

propan-2-yl 2-[[1-(3,5-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzoate (PubChem CID 141355306) has the molecular formula C26H25F2NO2 and a molecular weight of 421.49 g/mol. Its IUPAC name is propan-2-yl 2-[[1-(3,5-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 2-[[1-(3,5-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzoate
PubChem CID141355306
Molecular FormulaC26H25F2NO2
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Namepropan-2-yl 2-[[1-(3,5-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzoate
SMILESCC(C)OC(=O)c1ccccc1CN1CCc2ccccc2C1c1cc(F)cc(F)c1
InChIInChI=1S/C26H25F2NO2/c1-17(2)31-26(30)24-10-6-4-8-19(24)16-29-12-11-18-7-3-5-9-23(18)25(29)20-13-21(27)15-22(28)14-20/h3-10,13-15,17,25H,11-12,16H2,1-2H3
InChIKeyXLFKDTAQCAVZDZ-UHFFFAOYSA-N
XLogP5.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.49
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze propan-2-yl 2-[[1-(3,5-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzoate with MolForge

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Related Compounds

propan-2-yl 2-[[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzoate
CID 138974772
1-[2-[[1-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-methylpropan-1-one
CID 141355322
1-azabicyclo[2.2.2]octan-4-ylmethyl (1R)-1-(3,5-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397360
(1-methylpiperidin-4-yl)methyl (1R)-1-(3,5-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397683
propan-2-yl 2-[[2-(4-tert-butylphenyl)piperidin-1-yl]methyl]benzoate
CID 102347281
propan-2-yl 2-[(1-methyl-5-phenyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-6-yl)methyl]benzoate
CID 177491773
(2R)-N-benzyl-2-[[(1S)-2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
CID 92984366
4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid
CID 119135408
2-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methyl-N-phenylpropanamide
CID 42859686
N-(3-methylbutyl)-2-[[2-[(2-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
CID 42849841
(2R)-N-[(4-fluorophenyl)methyl]-2-[[(1S)-2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 92984350
2-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-morpholin-4-ylbutanamide
CID 46041785

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[1-(3,5-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzoate?
The IUPAC name of propan-2-yl 2-[[1-(3,5-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzoate (CID 141355306) is propan-2-yl 2-[[1-(3,5-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzoate.
What is the SMILES notation for propan-2-yl 2-[[1-(3,5-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzoate?
The canonical SMILES for propan-2-yl 2-[[1-(3,5-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzoate is CC(C)OC(=O)c1ccccc1CN1CCc2ccccc2C1c1cc(F)cc(F)c1.
What is the InChIKey of propan-2-yl 2-[[1-(3,5-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzoate?
The InChIKey is XLFKDTAQCAVZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2NO2/c1-17(2)31-26(30)24-10-6-4-8-19(24)16-29-12-11-18-7-3-5-9-23(18)25(29)20-13-21(27)15-22(28)14-20/h3-10,13-15,17,25H,11-12,16H2,1-2H3.
What are the key properties of propan-2-yl 2-[[1-(3,5-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzoate?
propan-2-yl 2-[[1-(3,5-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzoate has a molecular weight of 421.49 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[1-(3,5-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzoate is sourced from PubChem (CID 141355306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).