3-[3-[2,6-bis(trifluoromethyl)phenyl]-1-oxo-2H-isoquinolin-7-yl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one

C21H14F6N2O4 — CID 87539818

IUPAC3-[3-[2,6-bis(trifluoromethyl)phenyl]-1-oxo-2H-isoquinolin-7-yl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
SMILESO=C1OC(CO)CN1c1ccc2cc(-c3c(C(F)(F)F)cccc3C(F)(F)F)[nH]c(=O)c2c1
InChIInChI=1S/C21H14F6N2O4/c22-20(23,24)14-2-1-3-15(21(25,26)27)17(14)16-6-10-4-5-11(7-13(10)18(31)28-16)29-8-12(9-30)33-19(29)32/h1-7,12,30H,8-9H2,(H,28,31)
InChIKeyBMACKQCCRRJYSQ-UHFFFAOYSA-N
MW472.34 g/mol
LogP4.55
Rot. Bonds3

About 3-[3-[2,6-bis(trifluoromethyl)phenyl]-1-oxo-2H-isoquinolin-7-yl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one

3-[3-[2,6-bis(trifluoromethyl)phenyl]-1-oxo-2H-isoquinolin-7-yl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one (PubChem CID 87539818) has the molecular formula C21H14F6N2O4 and a molecular weight of 472.34 g/mol. Its IUPAC name is 3-[3-[2,6-bis(trifluoromethyl)phenyl]-1-oxo-2H-isoquinolin-7-yl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[3-[2,6-bis(trifluoromethyl)phenyl]-1-oxo-2H-isoquinolin-7-yl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
PubChem CID87539818
Molecular FormulaC21H14F6N2O4
Molecular Weight472.34 g/mol
Exact Mass472.09
IUPAC Name3-[3-[2,6-bis(trifluoromethyl)phenyl]-1-oxo-2H-isoquinolin-7-yl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
SMILESO=C1OC(CO)CN1c1ccc2cc(-c3c(C(F)(F)F)cccc3C(F)(F)F)[nH]c(=O)c2c1
InChIInChI=1S/C21H14F6N2O4/c22-20(23,24)14-2-1-3-15(21(25,26)27)17(14)16-6-10-4-5-11(7-13(10)18(31)28-16)29-8-12(9-30)33-19(29)32/h1-7,12,30H,8-9H2,(H,28,31)
InChIKeyBMACKQCCRRJYSQ-UHFFFAOYSA-N
XLogP4.55
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.34
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-5-(2-hydroxyethyl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
CID 11854455
5-(aminomethyl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
CID 11854192
5-(hydroxymethyl)-3-[1-oxo-3-[2-(trifluoromethoxy)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
CID 68683360
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
[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl formate
CID 87540052
(5R)-5-(hydroxymethyl)-3-[3-(2-methylsulfanylphenyl)-1-oxo-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
CID 11856843
5-(hydroxymethyl)-3-[3-(2-morpholin-4-ylphenyl)-1-oxo-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
CID 68684728
(5S)-5-(hydroxymethyl)-3-[3-(2-morpholin-4-ylphenyl)-1-oxo-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
CID 11854189
5-[(3-hydroxypiperidin-1-yl)methyl]-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
CID 68682485
[(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
(5R)-3-[3-(2-ethoxyphenyl)-1-oxo-2H-isoquinolin-7-yl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 11856839
[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 3-(dimethylamino)propanoate
CID 68684178

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2,6-bis(trifluoromethyl)phenyl]-1-oxo-2H-isoquinolin-7-yl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
The IUPAC name of 3-[3-[2,6-bis(trifluoromethyl)phenyl]-1-oxo-2H-isoquinolin-7-yl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one (CID 87539818) is 3-[3-[2,6-bis(trifluoromethyl)phenyl]-1-oxo-2H-isoquinolin-7-yl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[3-[2,6-bis(trifluoromethyl)phenyl]-1-oxo-2H-isoquinolin-7-yl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[3-[2,6-bis(trifluoromethyl)phenyl]-1-oxo-2H-isoquinolin-7-yl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one is O=C1OC(CO)CN1c1ccc2cc(-c3c(C(F)(F)F)cccc3C(F)(F)F)[nH]c(=O)c2c1.
What is the InChIKey of 3-[3-[2,6-bis(trifluoromethyl)phenyl]-1-oxo-2H-isoquinolin-7-yl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
The InChIKey is BMACKQCCRRJYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F6N2O4/c22-20(23,24)14-2-1-3-15(21(25,26)27)17(14)16-6-10-4-5-11(7-13(10)18(31)28-16)29-8-12(9-30)33-19(29)32/h1-7,12,30H,8-9H2,(H,28,31).
What are the key properties of 3-[3-[2,6-bis(trifluoromethyl)phenyl]-1-oxo-2H-isoquinolin-7-yl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
3-[3-[2,6-bis(trifluoromethyl)phenyl]-1-oxo-2H-isoquinolin-7-yl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one has a molecular weight of 472.34 g/mol, XLogP of 4.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2,6-bis(trifluoromethyl)phenyl]-1-oxo-2H-isoquinolin-7-yl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 87539818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).