(5S)-5-(2-hydroxyethyl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one

C21H17F3N2O4 — CID 11854455

IUPAC(5S)-5-(2-hydroxyethyl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
SMILESO=C1O[C@@H](CCO)CN1c1ccc2cc(-c3ccccc3C(F)(F)F)[nH]c(=O)c2c1
InChIInChI=1S/C21H17F3N2O4/c22-21(23,24)17-4-2-1-3-15(17)18-9-12-5-6-13(10-16(12)19(28)25-18)26-11-14(7-8-27)30-20(26)29/h1-6,9-10,14,27H,7-8,11H2,(H,25,28)/t14-/m0/s1
InChIKeyUOPUVYHYLLHUFB-AWEZNQCLSA-N
MW418.37 g/mol
LogP3.92
Rot. Bonds4

About (5S)-5-(2-hydroxyethyl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one

(5S)-5-(2-hydroxyethyl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one (PubChem CID 11854455) has the molecular formula C21H17F3N2O4 and a molecular weight of 418.37 g/mol. Its IUPAC name is (5S)-5-(2-hydroxyethyl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-5-(2-hydroxyethyl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
PubChem CID11854455
Molecular FormulaC21H17F3N2O4
Molecular Weight418.37 g/mol
Exact Mass418.11
IUPAC Name(5S)-5-(2-hydroxyethyl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
SMILESO=C1O[C@@H](CCO)CN1c1ccc2cc(-c3ccccc3C(F)(F)F)[nH]c(=O)c2c1
InChIInChI=1S/C21H17F3N2O4/c22-21(23,24)17-4-2-1-3-15(17)18-9-12-5-6-13(10-16(12)19(28)25-18)26-11-14(7-8-27)30-20(26)29/h1-6,9-10,14,27H,7-8,11H2,(H,25,28)/t14-/m0/s1
InChIKeyUOPUVYHYLLHUFB-AWEZNQCLSA-N
XLogP3.92
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.37
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(aminomethyl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
CID 11854192
[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl formate
CID 87540052
5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
CID 68682559
[(5R)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 3-aminopropanoate;hydrochloride
CID 68683451
5-[(3-hydroxypiperidin-1-yl)methyl]-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
CID 68682485
2-(2-hydroxyethoxy)ethyl-[[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl]carbamic acid
CID 90934090
[(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
3-[3-[2,6-bis(trifluoromethyl)phenyl]-1-oxo-2H-isoquinolin-7-yl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 87539818
(5R)-5-[2-(2-methoxyethoxy)ethoxymethyl]-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
CID 11855766
2-[2-(2-hydroxyethoxy)ethoxy]-3-[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]propanoic acid
CID 91027423
2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-[(5S)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]propanoic acid
CID 68684224
2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-[(5S)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]propanoic acid
CID 68685598

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(2-hydroxyethyl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-5-(2-hydroxyethyl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one (CID 11854455) is (5S)-5-(2-hydroxyethyl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-5-(2-hydroxyethyl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-5-(2-hydroxyethyl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one is O=C1O[C@@H](CCO)CN1c1ccc2cc(-c3ccccc3C(F)(F)F)[nH]c(=O)c2c1.
What is the InChIKey of (5S)-5-(2-hydroxyethyl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one?
The InChIKey is UOPUVYHYLLHUFB-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H17F3N2O4/c22-21(23,24)17-4-2-1-3-15(17)18-9-12-5-6-13(10-16(12)19(28)25-18)26-11-14(7-8-27)30-20(26)29/h1-6,9-10,14,27H,7-8,11H2,(H,25,28)/t14-/m0/s1.
What are the key properties of (5S)-5-(2-hydroxyethyl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one?
(5S)-5-(2-hydroxyethyl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one has a molecular weight of 418.37 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(2-hydroxyethyl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 11854455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).