methyl 4-fluoro-1-(2-fluoro-4-methoxyphenyl)isoquinoline-7-carboxylate

C18H13F2NO3 — CID 67961573

IUPACmethyl 4-fluoro-1-(2-fluoro-4-methoxyphenyl)isoquinoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(F)cnc(-c3ccc(OC)cc3F)c2c1
InChIInChI=1S/C18H13F2NO3/c1-23-11-4-6-13(15(19)8-11)17-14-7-10(18(22)24-2)3-5-12(14)16(20)9-21-17/h3-9H,1-2H3
InChIKeyFEWSSXROGRDRLS-UHFFFAOYSA-N
MW329.30 g/mol
LogP3.98
Rot. Bonds3

About methyl 4-fluoro-1-(2-fluoro-4-methoxyphenyl)isoquinoline-7-carboxylate

methyl 4-fluoro-1-(2-fluoro-4-methoxyphenyl)isoquinoline-7-carboxylate (PubChem CID 67961573) has the molecular formula C18H13F2NO3 and a molecular weight of 329.30 g/mol. Its IUPAC name is methyl 4-fluoro-1-(2-fluoro-4-methoxyphenyl)isoquinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-fluoro-1-(2-fluoro-4-methoxyphenyl)isoquinoline-7-carboxylate
PubChem CID67961573
Molecular FormulaC18H13F2NO3
Molecular Weight329.30 g/mol
Exact Mass329.09
IUPAC Namemethyl 4-fluoro-1-(2-fluoro-4-methoxyphenyl)isoquinoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(F)cnc(-c3ccc(OC)cc3F)c2c1
InChIInChI=1S/C18H13F2NO3/c1-23-11-4-6-13(15(19)8-11)17-14-7-10(18(22)24-2)3-5-12(14)16(20)9-21-17/h3-9H,1-2H3
InChIKeyFEWSSXROGRDRLS-UHFFFAOYSA-N
XLogP3.98
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.30
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-1-(2-fluoro-4-methoxyphenyl)isoquinoline-7-carboxylate?
The IUPAC name of methyl 4-fluoro-1-(2-fluoro-4-methoxyphenyl)isoquinoline-7-carboxylate (CID 67961573) is methyl 4-fluoro-1-(2-fluoro-4-methoxyphenyl)isoquinoline-7-carboxylate.
What is the SMILES notation for methyl 4-fluoro-1-(2-fluoro-4-methoxyphenyl)isoquinoline-7-carboxylate?
The canonical SMILES for methyl 4-fluoro-1-(2-fluoro-4-methoxyphenyl)isoquinoline-7-carboxylate is COC(=O)c1ccc2c(F)cnc(-c3ccc(OC)cc3F)c2c1.
What is the InChIKey of methyl 4-fluoro-1-(2-fluoro-4-methoxyphenyl)isoquinoline-7-carboxylate?
The InChIKey is FEWSSXROGRDRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2NO3/c1-23-11-4-6-13(15(19)8-11)17-14-7-10(18(22)24-2)3-5-12(14)16(20)9-21-17/h3-9H,1-2H3.
What are the key properties of methyl 4-fluoro-1-(2-fluoro-4-methoxyphenyl)isoquinoline-7-carboxylate?
methyl 4-fluoro-1-(2-fluoro-4-methoxyphenyl)isoquinoline-7-carboxylate has a molecular weight of 329.30 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-1-(2-fluoro-4-methoxyphenyl)isoquinoline-7-carboxylate is sourced from PubChem (CID 67961573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).