methyl 2-hydroxy-3-[[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]amino]propanoate

C20H17F3N2O4 — CID 58941655

IUPACmethyl 2-hydroxy-3-[[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]amino]propanoate
SMILESCOC(=O)C(O)CNc1ccc2cc(-c3ccccc3C(F)(F)F)[nH]c(=O)c2c1
InChIInChI=1S/C20H17F3N2O4/c1-29-19(28)17(26)10-24-12-7-6-11-8-16(25-18(27)14(11)9-12)13-4-2-3-5-15(13)20(21,22)23/h2-9,17,24,26H,10H2,1H3,(H,25,27)
InChIKeyDKXLYBDZYKNAGO-UHFFFAOYSA-N
MW406.36 g/mol
LogP3.16
Rot. Bonds5

About methyl 2-hydroxy-3-[[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]amino]propanoate

methyl 2-hydroxy-3-[[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]amino]propanoate (PubChem CID 58941655) has the molecular formula C20H17F3N2O4 and a molecular weight of 406.36 g/mol. Its IUPAC name is methyl 2-hydroxy-3-[[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-[[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]amino]propanoate
PubChem CID58941655
Molecular FormulaC20H17F3N2O4
Molecular Weight406.36 g/mol
Exact Mass406.11
IUPAC Namemethyl 2-hydroxy-3-[[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]amino]propanoate
SMILESCOC(=O)C(O)CNc1ccc2cc(-c3ccccc3C(F)(F)F)[nH]c(=O)c2c1
InChIInChI=1S/C20H17F3N2O4/c1-29-19(28)17(26)10-24-12-7-6-11-8-16(25-18(27)14(11)9-12)13-4-2-3-5-15(13)20(21,22)23/h2-9,17,24,26H,10H2,1H3,(H,25,27)
InChIKeyDKXLYBDZYKNAGO-UHFFFAOYSA-N
XLogP3.16
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl 2-hydroxy-3-[[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]amino]propanoate with MolForge

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Related Compounds

N-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]benzamide
CID 23156815
(3-methoxy-2,2-dimethylpropyl)-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]carbamic acid
CID 66810758
7-[2-hydroxyethyl(methyl)amino]-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one
CID 58941639
N-(1,3-dihydroxypropan-2-yl)-N-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]carbamate
CID 152758668
[(2R,4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl 2-methyl-2-(methylamino)propanoate
CID 141261656
7-(2-oxo-1-pyridinyl)-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one
CID 11853419
[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 3-(methylamino)propanoate
CID 68682224
[(5S)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl-[(2R,3S)-2,3,4-trihydroxybutyl]carbamic acid
CID 68685944
2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl [(5S)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl carbonate
CID 90756941
2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl [(5S)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl carbonate
CID 91499617
[(4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl (2S)-2-aminobutanoate
CID 141261824
[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 3-(methylamino)propanoate;hydrochloride
CID 68682223

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-[[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]amino]propanoate?
The IUPAC name of methyl 2-hydroxy-3-[[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]amino]propanoate (CID 58941655) is methyl 2-hydroxy-3-[[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]amino]propanoate.
What is the SMILES notation for methyl 2-hydroxy-3-[[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]amino]propanoate?
The canonical SMILES for methyl 2-hydroxy-3-[[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]amino]propanoate is COC(=O)C(O)CNc1ccc2cc(-c3ccccc3C(F)(F)F)[nH]c(=O)c2c1.
What is the InChIKey of methyl 2-hydroxy-3-[[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]amino]propanoate?
The InChIKey is DKXLYBDZYKNAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O4/c1-29-19(28)17(26)10-24-12-7-6-11-8-16(25-18(27)14(11)9-12)13-4-2-3-5-15(13)20(21,22)23/h2-9,17,24,26H,10H2,1H3,(H,25,27).
What are the key properties of methyl 2-hydroxy-3-[[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]amino]propanoate?
methyl 2-hydroxy-3-[[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]amino]propanoate has a molecular weight of 406.36 g/mol, XLogP of 3.16, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-[[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]amino]propanoate is sourced from PubChem (CID 58941655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).