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

C17H12F4N2O2 — CID 163575031

IUPAC4-amino-7-fluoro-1-[[2-(trifluoromethyl)phenyl]methoxy]-2H-isoquinolin-3-one
SMILESNc1c(=O)[nH]c(OCc2ccccc2C(F)(F)F)c2cc(F)ccc12
InChIInChI=1S/C17H12F4N2O2/c18-10-5-6-11-12(7-10)16(23-15(24)14(11)22)25-8-9-3-1-2-4-13(9)17(19,20)21/h1-7H,8,22H2,(H,23,24)
InChIKeyGCSJUDOTQBGPLI-UHFFFAOYSA-N
MW352.29 g/mol
LogP3.85
Rot. Bonds3

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

4-amino-7-fluoro-1-[[2-(trifluoromethyl)phenyl]methoxy]-2H-isoquinolin-3-one (PubChem CID 163575031) has the molecular formula C17H12F4N2O2 and a molecular weight of 352.29 g/mol. Its IUPAC name is 4-amino-7-fluoro-1-[[2-(trifluoromethyl)phenyl]methoxy]-2H-isoquinolin-3-one.

Molecular Properties

Compound Name4-amino-7-fluoro-1-[[2-(trifluoromethyl)phenyl]methoxy]-2H-isoquinolin-3-one
PubChem CID163575031
Molecular FormulaC17H12F4N2O2
Molecular Weight352.29 g/mol
Exact Mass352.08
IUPAC Name4-amino-7-fluoro-1-[[2-(trifluoromethyl)phenyl]methoxy]-2H-isoquinolin-3-one
SMILESNc1c(=O)[nH]c(OCc2ccccc2C(F)(F)F)c2cc(F)ccc12
InChIInChI=1S/C17H12F4N2O2/c18-10-5-6-11-12(7-10)16(23-15(24)14(11)22)25-8-9-3-1-2-4-13(9)17(19,20)21/h1-7H,8,22H2,(H,23,24)
InChIKeyGCSJUDOTQBGPLI-UHFFFAOYSA-N
XLogP3.85
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.29
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-amino-7-fluoro-1-[[2-(trifluoromethyl)phenyl]methoxy]-2H-isoquinolin-3-one?
The IUPAC name of 4-amino-7-fluoro-1-[[2-(trifluoromethyl)phenyl]methoxy]-2H-isoquinolin-3-one (CID 163575031) is 4-amino-7-fluoro-1-[[2-(trifluoromethyl)phenyl]methoxy]-2H-isoquinolin-3-one.
What is the SMILES notation for 4-amino-7-fluoro-1-[[2-(trifluoromethyl)phenyl]methoxy]-2H-isoquinolin-3-one?
The canonical SMILES for 4-amino-7-fluoro-1-[[2-(trifluoromethyl)phenyl]methoxy]-2H-isoquinolin-3-one is Nc1c(=O)[nH]c(OCc2ccccc2C(F)(F)F)c2cc(F)ccc12.
What is the InChIKey of 4-amino-7-fluoro-1-[[2-(trifluoromethyl)phenyl]methoxy]-2H-isoquinolin-3-one?
The InChIKey is GCSJUDOTQBGPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4N2O2/c18-10-5-6-11-12(7-10)16(23-15(24)14(11)22)25-8-9-3-1-2-4-13(9)17(19,20)21/h1-7H,8,22H2,(H,23,24).
What are the key properties of 4-amino-7-fluoro-1-[[2-(trifluoromethyl)phenyl]methoxy]-2H-isoquinolin-3-one?
4-amino-7-fluoro-1-[[2-(trifluoromethyl)phenyl]methoxy]-2H-isoquinolin-3-one has a molecular weight of 352.29 g/mol, XLogP of 3.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-fluoro-1-[[2-(trifluoromethyl)phenyl]methoxy]-2H-isoquinolin-3-one is sourced from PubChem (CID 163575031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).