8-chloro-4-fluoro-3-hydroxy-7-methoxy-2H-isoquinolin-1-one

C10H7ClFNO3 — CID 90246113

IUPAC8-chloro-4-fluoro-3-hydroxy-7-methoxy-2H-isoquinolin-1-one
SMILESCOc1ccc2c(F)c(O)[nH]c(=O)c2c1Cl
InChIInChI=1S/C10H7ClFNO3/c1-16-5-3-2-4-6(7(5)11)9(14)13-10(15)8(4)12/h2-3H,1H3,(H2,13,14,15)
InChIKeyFAZOEFAEQWQUHW-UHFFFAOYSA-N
MW243.62 g/mol
LogP2.03
Rot. Bonds1

About 8-chloro-4-fluoro-3-hydroxy-7-methoxy-2H-isoquinolin-1-one

8-chloro-4-fluoro-3-hydroxy-7-methoxy-2H-isoquinolin-1-one (PubChem CID 90246113) has the molecular formula C10H7ClFNO3 and a molecular weight of 243.62 g/mol. Its IUPAC name is 8-chloro-4-fluoro-3-hydroxy-7-methoxy-2H-isoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-4-fluoro-3-hydroxy-7-methoxy-2H-isoquinolin-1-one
PubChem CID90246113
Molecular FormulaC10H7ClFNO3
Molecular Weight243.62 g/mol
Exact Mass243.01
IUPAC Name8-chloro-4-fluoro-3-hydroxy-7-methoxy-2H-isoquinolin-1-one
SMILESCOc1ccc2c(F)c(O)[nH]c(=O)c2c1Cl
InChIInChI=1S/C10H7ClFNO3/c1-16-5-3-2-4-6(7(5)11)9(14)13-10(15)8(4)12/h2-3H,1H3,(H2,13,14,15)
InChIKeyFAZOEFAEQWQUHW-UHFFFAOYSA-N
XLogP2.03
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.62
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-fluoro-3-hydroxy-7-methoxy-2H-isoquinolin-1-one?
The IUPAC name of 8-chloro-4-fluoro-3-hydroxy-7-methoxy-2H-isoquinolin-1-one (CID 90246113) is 8-chloro-4-fluoro-3-hydroxy-7-methoxy-2H-isoquinolin-1-one.
What is the SMILES notation for 8-chloro-4-fluoro-3-hydroxy-7-methoxy-2H-isoquinolin-1-one?
The canonical SMILES for 8-chloro-4-fluoro-3-hydroxy-7-methoxy-2H-isoquinolin-1-one is COc1ccc2c(F)c(O)[nH]c(=O)c2c1Cl.
What is the InChIKey of 8-chloro-4-fluoro-3-hydroxy-7-methoxy-2H-isoquinolin-1-one?
The InChIKey is FAZOEFAEQWQUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClFNO3/c1-16-5-3-2-4-6(7(5)11)9(14)13-10(15)8(4)12/h2-3H,1H3,(H2,13,14,15).
What are the key properties of 8-chloro-4-fluoro-3-hydroxy-7-methoxy-2H-isoquinolin-1-one?
8-chloro-4-fluoro-3-hydroxy-7-methoxy-2H-isoquinolin-1-one has a molecular weight of 243.62 g/mol, XLogP of 2.03, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-fluoro-3-hydroxy-7-methoxy-2H-isoquinolin-1-one is sourced from PubChem (CID 90246113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).