4-ethynyl-7-fluoro-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2H-isoquinolin-3-one

C19H10F5NO2 — CID 89229283

IUPAC4-ethynyl-7-fluoro-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2H-isoquinolin-3-one
SMILESC#Cc1c(=O)[nH]c(OCc2c(F)cccc2C(F)(F)F)c2cc(F)ccc12
InChIInChI=1S/C19H10F5NO2/c1-2-11-12-7-6-10(20)8-13(12)18(25-17(11)26)27-9-14-15(19(22,23)24)4-3-5-16(14)21/h1,3-8H,9H2,(H,25,26)
InChIKeyYPTOLISZTUPMTC-UHFFFAOYSA-N
MW379.28 g/mol
LogP4.39
Rot. Bonds3

About 4-ethynyl-7-fluoro-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2H-isoquinolin-3-one

4-ethynyl-7-fluoro-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2H-isoquinolin-3-one (PubChem CID 89229283) has the molecular formula C19H10F5NO2 and a molecular weight of 379.28 g/mol. Its IUPAC name is 4-ethynyl-7-fluoro-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2H-isoquinolin-3-one.

Molecular Properties

Compound Name4-ethynyl-7-fluoro-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2H-isoquinolin-3-one
PubChem CID89229283
Molecular FormulaC19H10F5NO2
Molecular Weight379.28 g/mol
Exact Mass379.06
IUPAC Name4-ethynyl-7-fluoro-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2H-isoquinolin-3-one
SMILESC#Cc1c(=O)[nH]c(OCc2c(F)cccc2C(F)(F)F)c2cc(F)ccc12
InChIInChI=1S/C19H10F5NO2/c1-2-11-12-7-6-10(20)8-13(12)18(25-17(11)26)27-9-14-15(19(22,23)24)4-3-5-16(14)21/h1,3-8H,9H2,(H,25,26)
InChIKeyYPTOLISZTUPMTC-UHFFFAOYSA-N
XLogP4.39
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.28
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-7-fluoro-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2H-isoquinolin-3-one?
The IUPAC name of 4-ethynyl-7-fluoro-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2H-isoquinolin-3-one (CID 89229283) is 4-ethynyl-7-fluoro-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2H-isoquinolin-3-one.
What is the SMILES notation for 4-ethynyl-7-fluoro-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2H-isoquinolin-3-one?
The canonical SMILES for 4-ethynyl-7-fluoro-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2H-isoquinolin-3-one is C#Cc1c(=O)[nH]c(OCc2c(F)cccc2C(F)(F)F)c2cc(F)ccc12.
What is the InChIKey of 4-ethynyl-7-fluoro-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2H-isoquinolin-3-one?
The InChIKey is YPTOLISZTUPMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10F5NO2/c1-2-11-12-7-6-10(20)8-13(12)18(25-17(11)26)27-9-14-15(19(22,23)24)4-3-5-16(14)21/h1,3-8H,9H2,(H,25,26).
What are the key properties of 4-ethynyl-7-fluoro-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2H-isoquinolin-3-one?
4-ethynyl-7-fluoro-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2H-isoquinolin-3-one has a molecular weight of 379.28 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-7-fluoro-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2H-isoquinolin-3-one is sourced from PubChem (CID 89229283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).