methyl 4-chloro-1-(2,6-difluoro-4-methoxyphenyl)isoquinoline-7-carboxylate

C18H12ClF2NO3 — CID 67961571

IUPACmethyl 4-chloro-1-(2,6-difluoro-4-methoxyphenyl)isoquinoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(Cl)cnc(-c3c(F)cc(OC)cc3F)c2c1
InChIInChI=1S/C18H12ClF2NO3/c1-24-10-6-14(20)16(15(21)7-10)17-12-5-9(18(23)25-2)3-4-11(12)13(19)8-22-17/h3-8H,1-2H3
InChIKeyKOHDBDCIHIVSOO-UHFFFAOYSA-N
MW363.75 g/mol
LogP4.63
Rot. Bonds3

About methyl 4-chloro-1-(2,6-difluoro-4-methoxyphenyl)isoquinoline-7-carboxylate

methyl 4-chloro-1-(2,6-difluoro-4-methoxyphenyl)isoquinoline-7-carboxylate (PubChem CID 67961571) has the molecular formula C18H12ClF2NO3 and a molecular weight of 363.75 g/mol. Its IUPAC name is methyl 4-chloro-1-(2,6-difluoro-4-methoxyphenyl)isoquinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-1-(2,6-difluoro-4-methoxyphenyl)isoquinoline-7-carboxylate
PubChem CID67961571
Molecular FormulaC18H12ClF2NO3
Molecular Weight363.75 g/mol
Exact Mass363.05
IUPAC Namemethyl 4-chloro-1-(2,6-difluoro-4-methoxyphenyl)isoquinoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(Cl)cnc(-c3c(F)cc(OC)cc3F)c2c1
InChIInChI=1S/C18H12ClF2NO3/c1-24-10-6-14(20)16(15(21)7-10)17-12-5-9(18(23)25-2)3-4-11(12)13(19)8-22-17/h3-8H,1-2H3
InChIKeyKOHDBDCIHIVSOO-UHFFFAOYSA-N
XLogP4.63
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.75
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-1-(2,6-difluoro-4-methoxyphenyl)isoquinoline-7-carboxylate?
The IUPAC name of methyl 4-chloro-1-(2,6-difluoro-4-methoxyphenyl)isoquinoline-7-carboxylate (CID 67961571) is methyl 4-chloro-1-(2,6-difluoro-4-methoxyphenyl)isoquinoline-7-carboxylate.
What is the SMILES notation for methyl 4-chloro-1-(2,6-difluoro-4-methoxyphenyl)isoquinoline-7-carboxylate?
The canonical SMILES for methyl 4-chloro-1-(2,6-difluoro-4-methoxyphenyl)isoquinoline-7-carboxylate is COC(=O)c1ccc2c(Cl)cnc(-c3c(F)cc(OC)cc3F)c2c1.
What is the InChIKey of methyl 4-chloro-1-(2,6-difluoro-4-methoxyphenyl)isoquinoline-7-carboxylate?
The InChIKey is KOHDBDCIHIVSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF2NO3/c1-24-10-6-14(20)16(15(21)7-10)17-12-5-9(18(23)25-2)3-4-11(12)13(19)8-22-17/h3-8H,1-2H3.
What are the key properties of methyl 4-chloro-1-(2,6-difluoro-4-methoxyphenyl)isoquinoline-7-carboxylate?
methyl 4-chloro-1-(2,6-difluoro-4-methoxyphenyl)isoquinoline-7-carboxylate has a molecular weight of 363.75 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-1-(2,6-difluoro-4-methoxyphenyl)isoquinoline-7-carboxylate is sourced from PubChem (CID 67961571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).