1-[(2-chloro-5-fluorophenyl)methoxy]-4-ethynyl-7-fluoro-2H-isoquinolin-3-one

C18H10ClF2NO2 — CID 89229281

IUPAC1-[(2-chloro-5-fluorophenyl)methoxy]-4-ethynyl-7-fluoro-2H-isoquinolin-3-one
SMILESC#Cc1c(=O)[nH]c(OCc2cc(F)ccc2Cl)c2cc(F)ccc12
InChIInChI=1S/C18H10ClF2NO2/c1-2-13-14-5-3-12(21)8-15(14)18(22-17(13)23)24-9-10-7-11(20)4-6-16(10)19/h1,3-8H,9H2,(H,22,23)
InChIKeyLLZJNMKBNMMZKV-UHFFFAOYSA-N
MW345.73 g/mol
LogP4.02
Rot. Bonds3

About 1-[(2-chloro-5-fluorophenyl)methoxy]-4-ethynyl-7-fluoro-2H-isoquinolin-3-one

1-[(2-chloro-5-fluorophenyl)methoxy]-4-ethynyl-7-fluoro-2H-isoquinolin-3-one (PubChem CID 89229281) has the molecular formula C18H10ClF2NO2 and a molecular weight of 345.73 g/mol. Its IUPAC name is 1-[(2-chloro-5-fluorophenyl)methoxy]-4-ethynyl-7-fluoro-2H-isoquinolin-3-one.

Molecular Properties

Compound Name1-[(2-chloro-5-fluorophenyl)methoxy]-4-ethynyl-7-fluoro-2H-isoquinolin-3-one
PubChem CID89229281
Molecular FormulaC18H10ClF2NO2
Molecular Weight345.73 g/mol
Exact Mass345.04
IUPAC Name1-[(2-chloro-5-fluorophenyl)methoxy]-4-ethynyl-7-fluoro-2H-isoquinolin-3-one
SMILESC#Cc1c(=O)[nH]c(OCc2cc(F)ccc2Cl)c2cc(F)ccc12
InChIInChI=1S/C18H10ClF2NO2/c1-2-13-14-5-3-12(21)8-15(14)18(22-17(13)23)24-9-10-7-11(20)4-6-16(10)19/h1,3-8H,9H2,(H,22,23)
InChIKeyLLZJNMKBNMMZKV-UHFFFAOYSA-N
XLogP4.02
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.73
LogP ≤ 54.02
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 1-[(2-chloro-5-fluorophenyl)methoxy]-4-ethynyl-7-fluoro-2H-isoquinolin-3-one?
The IUPAC name of 1-[(2-chloro-5-fluorophenyl)methoxy]-4-ethynyl-7-fluoro-2H-isoquinolin-3-one (CID 89229281) is 1-[(2-chloro-5-fluorophenyl)methoxy]-4-ethynyl-7-fluoro-2H-isoquinolin-3-one.
What is the SMILES notation for 1-[(2-chloro-5-fluorophenyl)methoxy]-4-ethynyl-7-fluoro-2H-isoquinolin-3-one?
The canonical SMILES for 1-[(2-chloro-5-fluorophenyl)methoxy]-4-ethynyl-7-fluoro-2H-isoquinolin-3-one is C#Cc1c(=O)[nH]c(OCc2cc(F)ccc2Cl)c2cc(F)ccc12.
What is the InChIKey of 1-[(2-chloro-5-fluorophenyl)methoxy]-4-ethynyl-7-fluoro-2H-isoquinolin-3-one?
The InChIKey is LLZJNMKBNMMZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClF2NO2/c1-2-13-14-5-3-12(21)8-15(14)18(22-17(13)23)24-9-10-7-11(20)4-6-16(10)19/h1,3-8H,9H2,(H,22,23).
What are the key properties of 1-[(2-chloro-5-fluorophenyl)methoxy]-4-ethynyl-7-fluoro-2H-isoquinolin-3-one?
1-[(2-chloro-5-fluorophenyl)methoxy]-4-ethynyl-7-fluoro-2H-isoquinolin-3-one has a molecular weight of 345.73 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-5-fluorophenyl)methoxy]-4-ethynyl-7-fluoro-2H-isoquinolin-3-one is sourced from PubChem (CID 89229281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).