7-(2-oxo-1-pyridinyl)-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one

C21H13F3N2O2 — CID 11853419

IUPAC7-(2-oxo-1-pyridinyl)-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]c(-c2ccccc2C(F)(F)F)cc2ccc(-n3ccccc3=O)cc12
InChIInChI=1S/C21H13F3N2O2/c22-21(23,24)17-6-2-1-5-15(17)18-11-13-8-9-14(12-16(13)20(28)25-18)26-10-4-3-7-19(26)27/h1-12H,(H,25,28)
InChIKeyRRNUGTXFLMQSSE-UHFFFAOYSA-N
MW382.34 g/mol
LogP4.36
Rot. Bonds2

About 7-(2-oxo-1-pyridinyl)-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one

7-(2-oxo-1-pyridinyl)-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one (PubChem CID 11853419) has the molecular formula C21H13F3N2O2 and a molecular weight of 382.34 g/mol. Its IUPAC name is 7-(2-oxo-1-pyridinyl)-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-(2-oxo-1-pyridinyl)-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one
PubChem CID11853419
Molecular FormulaC21H13F3N2O2
Molecular Weight382.34 g/mol
Exact Mass382.09
IUPAC Name7-(2-oxo-1-pyridinyl)-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]c(-c2ccccc2C(F)(F)F)cc2ccc(-n3ccccc3=O)cc12
InChIInChI=1S/C21H13F3N2O2/c22-21(23,24)17-6-2-1-5-15(17)18-11-13-8-9-14(12-16(13)20(28)25-18)26-10-4-3-7-19(26)27/h1-12H,(H,25,28)
InChIKeyRRNUGTXFLMQSSE-UHFFFAOYSA-N
XLogP4.36
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one
CID 23156870
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
(5S)-5-(2-hydroxyethyl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
CID 11854455
7-[2-hydroxyethyl(methyl)amino]-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one
CID 58941639
(5S)-5-(4-hydroxypiperidine-1-carbonyl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
CID 11855497
(5S)-5-(3-hydroxypenta-1,4-dien-3-yl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
CID 68682810
[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl formate
CID 87540052
N-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]benzamide
CID 23156815
carbamoyl 2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidine-5-carboxylate
CID 90880726
[(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)-5-[2-(2-methoxyethoxy)ethoxymethyl]-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
CID 11855766

Frequently Asked Questions

What is the IUPAC name of 7-(2-oxo-1-pyridinyl)-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one?
The IUPAC name of 7-(2-oxo-1-pyridinyl)-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one (CID 11853419) is 7-(2-oxo-1-pyridinyl)-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 7-(2-oxo-1-pyridinyl)-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one?
The canonical SMILES for 7-(2-oxo-1-pyridinyl)-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one is O=c1[nH]c(-c2ccccc2C(F)(F)F)cc2ccc(-n3ccccc3=O)cc12.
What is the InChIKey of 7-(2-oxo-1-pyridinyl)-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one?
The InChIKey is RRNUGTXFLMQSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N2O2/c22-21(23,24)17-6-2-1-5-15(17)18-11-13-8-9-14(12-16(13)20(28)25-18)26-10-4-3-7-19(26)27/h1-12H,(H,25,28).
What are the key properties of 7-(2-oxo-1-pyridinyl)-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one?
7-(2-oxo-1-pyridinyl)-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one has a molecular weight of 382.34 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-oxo-1-pyridinyl)-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 11853419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).