4-chloro-1-(2,6-difluoro-4-methoxyphenyl)isoquinoline-7-carboxylic acid

C17H10ClF2NO3 — CID 67961570

IUPAC4-chloro-1-(2,6-difluoro-4-methoxyphenyl)isoquinoline-7-carboxylic acid
SMILESCOc1cc(F)c(-c2ncc(Cl)c3ccc(C(=O)O)cc23)c(F)c1
InChIInChI=1S/C17H10ClF2NO3/c1-24-9-5-13(19)15(14(20)6-9)16-11-4-8(17(22)23)2-3-10(11)12(18)7-21-16/h2-7H,1H3,(H,22,23)
InChIKeyCPISASBYVDYKBQ-UHFFFAOYSA-N
MW349.72 g/mol
LogP4.54
Rot. Bonds3

About 4-chloro-1-(2,6-difluoro-4-methoxyphenyl)isoquinoline-7-carboxylic acid

4-chloro-1-(2,6-difluoro-4-methoxyphenyl)isoquinoline-7-carboxylic acid (PubChem CID 67961570) has the molecular formula C17H10ClF2NO3 and a molecular weight of 349.72 g/mol. Its IUPAC name is 4-chloro-1-(2,6-difluoro-4-methoxyphenyl)isoquinoline-7-carboxylic acid.

Molecular Properties

Compound Name4-chloro-1-(2,6-difluoro-4-methoxyphenyl)isoquinoline-7-carboxylic acid
PubChem CID67961570
Molecular FormulaC17H10ClF2NO3
Molecular Weight349.72 g/mol
Exact Mass349.03
IUPAC Name4-chloro-1-(2,6-difluoro-4-methoxyphenyl)isoquinoline-7-carboxylic acid
SMILESCOc1cc(F)c(-c2ncc(Cl)c3ccc(C(=O)O)cc23)c(F)c1
InChIInChI=1S/C17H10ClF2NO3/c1-24-9-5-13(19)15(14(20)6-9)16-11-4-8(17(22)23)2-3-10(11)12(18)7-21-16/h2-7H,1H3,(H,22,23)
InChIKeyCPISASBYVDYKBQ-UHFFFAOYSA-N
XLogP4.54
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.72
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(2,6-difluoro-4-methoxyphenyl)isoquinoline-7-carboxylic acid?
The IUPAC name of 4-chloro-1-(2,6-difluoro-4-methoxyphenyl)isoquinoline-7-carboxylic acid (CID 67961570) is 4-chloro-1-(2,6-difluoro-4-methoxyphenyl)isoquinoline-7-carboxylic acid.
What is the SMILES notation for 4-chloro-1-(2,6-difluoro-4-methoxyphenyl)isoquinoline-7-carboxylic acid?
The canonical SMILES for 4-chloro-1-(2,6-difluoro-4-methoxyphenyl)isoquinoline-7-carboxylic acid is COc1cc(F)c(-c2ncc(Cl)c3ccc(C(=O)O)cc23)c(F)c1.
What is the InChIKey of 4-chloro-1-(2,6-difluoro-4-methoxyphenyl)isoquinoline-7-carboxylic acid?
The InChIKey is CPISASBYVDYKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF2NO3/c1-24-9-5-13(19)15(14(20)6-9)16-11-4-8(17(22)23)2-3-10(11)12(18)7-21-16/h2-7H,1H3,(H,22,23).
What are the key properties of 4-chloro-1-(2,6-difluoro-4-methoxyphenyl)isoquinoline-7-carboxylic acid?
4-chloro-1-(2,6-difluoro-4-methoxyphenyl)isoquinoline-7-carboxylic acid has a molecular weight of 349.72 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(2,6-difluoro-4-methoxyphenyl)isoquinoline-7-carboxylic acid is sourced from PubChem (CID 67961570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).