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

C25H24F3N3O4 — CID 68682559

IUPAC5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
SMILESO=C1OC(CN2CCCC2CO)CN1c1ccc2cc(-c3ccccc3C(F)(F)F)[nH]c(=O)c2c1
InChIInChI=1S/C25H24F3N3O4/c26-25(27,28)21-6-2-1-5-19(21)22-10-15-7-8-16(11-20(15)23(33)29-22)31-13-18(35-24(31)34)12-30-9-3-4-17(30)14-32/h1-2,5-8,10-11,17-18,32H,3-4,9,12-14H2,(H,29,33)
InChIKeyRMFKALFFNKZYCN-UHFFFAOYSA-N
MW487.48 g/mol
LogP4.00
Rot. Bonds5

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

5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one (PubChem CID 68682559) has the molecular formula C25H24F3N3O4 and a molecular weight of 487.48 g/mol. Its IUPAC name is 5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
PubChem CID68682559
Molecular FormulaC25H24F3N3O4
Molecular Weight487.48 g/mol
Exact Mass487.17
IUPAC Name5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
SMILESO=C1OC(CN2CCCC2CO)CN1c1ccc2cc(-c3ccccc3C(F)(F)F)[nH]c(=O)c2c1
InChIInChI=1S/C25H24F3N3O4/c26-25(27,28)21-6-2-1-5-19(21)22-10-15-7-8-16(11-20(15)23(33)29-22)31-13-18(35-24(31)34)12-30-9-3-4-17(30)14-32/h1-2,5-8,10-11,17-18,32H,3-4,9,12-14H2,(H,29,33)
InChIKeyRMFKALFFNKZYCN-UHFFFAOYSA-N
XLogP4.00
TPSA85.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.48
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(3-hydroxypiperidin-1-yl)methyl]-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
CID 68682485
(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
7-[2-(hydroxymethyl)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one
CID 23156872
[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl formate
CID 87540052
3-[3-[2,6-bis(trifluoromethyl)phenyl]-1-oxo-2H-isoquinolin-7-yl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 87539818
[(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
N-[[(5R)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl]propane-2-sulfonamide
CID 11856569
[(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
(5R)-5-[2-(2-methoxyethoxy)ethoxymethyl]-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
CID 11855766
(5S)-5-(4-hydroxypiperidine-1-carbonyl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
CID 11855497
potassium;[(5S)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl dihydrogen phosphate;[(5S)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl hydrogen phosphate
CID 158557472

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one?
The IUPAC name of 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) is 5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for 5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one is O=C1OC(CN2CCCC2CO)CN1c1ccc2cc(-c3ccccc3C(F)(F)F)[nH]c(=O)c2c1.
What is the InChIKey of 5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one?
The InChIKey is RMFKALFFNKZYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O4/c26-25(27,28)21-6-2-1-5-19(21)22-10-15-7-8-16(11-20(15)23(33)29-22)31-13-18(35-24(31)34)12-30-9-3-4-17(30)14-32/h1-2,5-8,10-11,17-18,32H,3-4,9,12-14H2,(H,29,33).
What are the key properties of 5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one?
5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one has a molecular weight of 487.48 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 68682559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).