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

C18H9F4NO2 — CID 89229286

IUPAC4-ethynyl-7-fluoro-1-[(2,4,6-trifluorophenyl)methoxy]-2H-isoquinolin-3-one
SMILESC#Cc1c(=O)[nH]c(OCc2c(F)cc(F)cc2F)c2cc(F)ccc12
InChIInChI=1S/C18H9F4NO2/c1-2-11-12-4-3-9(19)5-13(12)18(23-17(11)24)25-8-14-15(21)6-10(20)7-16(14)22/h1,3-7H,8H2,(H,23,24)
InChIKeyLWBKUFYNFPQCPI-UHFFFAOYSA-N
MW347.27 g/mol
LogP3.64
Rot. Bonds3

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

4-ethynyl-7-fluoro-1-[(2,4,6-trifluorophenyl)methoxy]-2H-isoquinolin-3-one (PubChem CID 89229286) has the molecular formula C18H9F4NO2 and a molecular weight of 347.27 g/mol. Its IUPAC name is 4-ethynyl-7-fluoro-1-[(2,4,6-trifluorophenyl)methoxy]-2H-isoquinolin-3-one.

Molecular Properties

Compound Name4-ethynyl-7-fluoro-1-[(2,4,6-trifluorophenyl)methoxy]-2H-isoquinolin-3-one
PubChem CID89229286
Molecular FormulaC18H9F4NO2
Molecular Weight347.27 g/mol
Exact Mass347.06
IUPAC Name4-ethynyl-7-fluoro-1-[(2,4,6-trifluorophenyl)methoxy]-2H-isoquinolin-3-one
SMILESC#Cc1c(=O)[nH]c(OCc2c(F)cc(F)cc2F)c2cc(F)ccc12
InChIInChI=1S/C18H9F4NO2/c1-2-11-12-4-3-9(19)5-13(12)18(23-17(11)24)25-8-14-15(21)6-10(20)7-16(14)22/h1,3-7H,8H2,(H,23,24)
InChIKeyLWBKUFYNFPQCPI-UHFFFAOYSA-N
XLogP3.64
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.27
LogP ≤ 53.64
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-[(2,4,6-trifluorophenyl)methoxy]-2H-isoquinolin-3-one?
The IUPAC name of 4-ethynyl-7-fluoro-1-[(2,4,6-trifluorophenyl)methoxy]-2H-isoquinolin-3-one (CID 89229286) is 4-ethynyl-7-fluoro-1-[(2,4,6-trifluorophenyl)methoxy]-2H-isoquinolin-3-one.
What is the SMILES notation for 4-ethynyl-7-fluoro-1-[(2,4,6-trifluorophenyl)methoxy]-2H-isoquinolin-3-one?
The canonical SMILES for 4-ethynyl-7-fluoro-1-[(2,4,6-trifluorophenyl)methoxy]-2H-isoquinolin-3-one is C#Cc1c(=O)[nH]c(OCc2c(F)cc(F)cc2F)c2cc(F)ccc12.
What is the InChIKey of 4-ethynyl-7-fluoro-1-[(2,4,6-trifluorophenyl)methoxy]-2H-isoquinolin-3-one?
The InChIKey is LWBKUFYNFPQCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F4NO2/c1-2-11-12-4-3-9(19)5-13(12)18(23-17(11)24)25-8-14-15(21)6-10(20)7-16(14)22/h1,3-7H,8H2,(H,23,24).
What are the key properties of 4-ethynyl-7-fluoro-1-[(2,4,6-trifluorophenyl)methoxy]-2H-isoquinolin-3-one?
4-ethynyl-7-fluoro-1-[(2,4,6-trifluorophenyl)methoxy]-2H-isoquinolin-3-one has a molecular weight of 347.27 g/mol, XLogP of 3.64, 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-[(2,4,6-trifluorophenyl)methoxy]-2H-isoquinolin-3-one is sourced from PubChem (CID 89229286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).