7-[5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one

C21H17F3N2O3 — CID 141261717

IUPAC7-[5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one
SMILESO=C1NC(CO)CC1c1ccc2cc(-c3ccccc3C(F)(F)F)[nH]c(=O)c2c1
InChIInChI=1S/C21H17F3N2O3/c22-21(23,24)17-4-2-1-3-14(17)18-8-12-6-5-11(7-15(12)20(29)26-18)16-9-13(10-27)25-19(16)28/h1-8,13,16,27H,9-10H2,(H,25,28)(H,26,29)
InChIKeySCBDCTCJDJQVCQ-UHFFFAOYSA-N
MW402.37 g/mol
LogP3.18
Rot. Bonds3

About 7-[5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one

7-[5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one (PubChem CID 141261717) has the molecular formula C21H17F3N2O3 and a molecular weight of 402.37 g/mol. Its IUPAC name is 7-[5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-[5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one
PubChem CID141261717
Molecular FormulaC21H17F3N2O3
Molecular Weight402.37 g/mol
Exact Mass402.12
IUPAC Name7-[5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one
SMILESO=C1NC(CO)CC1c1ccc2cc(-c3ccccc3C(F)(F)F)[nH]c(=O)c2c1
InChIInChI=1S/C21H17F3N2O3/c22-21(23,24)17-4-2-1-3-14(17)18-8-12-6-5-11(7-15(12)20(29)26-18)16-9-13(10-27)25-19(16)28/h1-8,13,16,27H,9-10H2,(H,25,28)(H,26,29)
InChIKeySCBDCTCJDJQVCQ-UHFFFAOYSA-N
XLogP3.18
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-fluorophenyl)-7-[(3S)-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-2H-isoquinolin-1-one
CID 141261686
(4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidine-2-carboxamide
CID 141261901
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl [(4S)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl carbonate
CID 141261775
[(2R,4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl 2-(dimethylamino)acetate
CID 141261753
[(4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl (2S)-2-aminobutanoate
CID 141261824
[(4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl 2-(dimethylamino)acetate;hydrochloride
CID 141261923
[(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
[(4S)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 141261897
sodium 5-oxo-5-[[(4S)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methoxy]pentanoate
CID 141261676
1,3-bis[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propan-2-yl [(4S)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl carbonate
CID 141261939
7-[2-(hydroxymethyl)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one
CID 23156872
(5S)-5-(2-hydroxyethyl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
CID 11854455

Frequently Asked Questions

What is the IUPAC name of 7-[5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one?
The IUPAC name of 7-[5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one (CID 141261717) is 7-[5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 7-[5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one?
The canonical SMILES for 7-[5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one is O=C1NC(CO)CC1c1ccc2cc(-c3ccccc3C(F)(F)F)[nH]c(=O)c2c1.
What is the InChIKey of 7-[5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one?
The InChIKey is SCBDCTCJDJQVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O3/c22-21(23,24)17-4-2-1-3-14(17)18-8-12-6-5-11(7-15(12)20(29)26-18)16-9-13(10-27)25-19(16)28/h1-8,13,16,27H,9-10H2,(H,25,28)(H,26,29).
What are the key properties of 7-[5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one?
7-[5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one has a molecular weight of 402.37 g/mol, XLogP of 3.18, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 141261717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).