methyl 1-(3-fluoro-4-methylanilino)isoquinoline-4-carboxylate

C18H15FN2O2 — CID 3459482

IUPACmethyl 1-(3-fluoro-4-methylanilino)isoquinoline-4-carboxylate
SMILESCOC(=O)c1cnc(Nc2ccc(C)c(F)c2)c2ccccc12
InChIInChI=1S/C18H15FN2O2/c1-11-7-8-12(9-16(11)19)21-17-14-6-4-3-5-13(14)15(10-20-17)18(22)23-2/h3-10H,1-2H3,(H,20,21)
InChIKeyFPNAWJCNDLVYEJ-UHFFFAOYSA-N
MW310.33 g/mol
LogP4.21
Rot. Bonds3

About methyl 1-(3-fluoro-4-methylanilino)isoquinoline-4-carboxylate

methyl 1-(3-fluoro-4-methylanilino)isoquinoline-4-carboxylate (PubChem CID 3459482) has the molecular formula C18H15FN2O2 and a molecular weight of 310.33 g/mol. Its IUPAC name is methyl 1-(3-fluoro-4-methylanilino)isoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-fluoro-4-methylanilino)isoquinoline-4-carboxylate
PubChem CID3459482
Molecular FormulaC18H15FN2O2
Molecular Weight310.33 g/mol
Exact Mass310.11
IUPAC Namemethyl 1-(3-fluoro-4-methylanilino)isoquinoline-4-carboxylate
SMILESCOC(=O)c1cnc(Nc2ccc(C)c(F)c2)c2ccccc12
InChIInChI=1S/C18H15FN2O2/c1-11-7-8-12(9-16(11)19)21-17-14-6-4-3-5-13(14)15(10-20-17)18(22)23-2/h3-10H,1-2H3,(H,20,21)
InChIKeyFPNAWJCNDLVYEJ-UHFFFAOYSA-N
XLogP4.21
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-fluoro-4-methylanilino)isoquinoline-4-carboxylate?
The IUPAC name of methyl 1-(3-fluoro-4-methylanilino)isoquinoline-4-carboxylate (CID 3459482) is methyl 1-(3-fluoro-4-methylanilino)isoquinoline-4-carboxylate.
What is the SMILES notation for methyl 1-(3-fluoro-4-methylanilino)isoquinoline-4-carboxylate?
The canonical SMILES for methyl 1-(3-fluoro-4-methylanilino)isoquinoline-4-carboxylate is COC(=O)c1cnc(Nc2ccc(C)c(F)c2)c2ccccc12.
What is the InChIKey of methyl 1-(3-fluoro-4-methylanilino)isoquinoline-4-carboxylate?
The InChIKey is FPNAWJCNDLVYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O2/c1-11-7-8-12(9-16(11)19)21-17-14-6-4-3-5-13(14)15(10-20-17)18(22)23-2/h3-10H,1-2H3,(H,20,21).
What are the key properties of methyl 1-(3-fluoro-4-methylanilino)isoquinoline-4-carboxylate?
methyl 1-(3-fluoro-4-methylanilino)isoquinoline-4-carboxylate has a molecular weight of 310.33 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-fluoro-4-methylanilino)isoquinoline-4-carboxylate is sourced from PubChem (CID 3459482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).