ethyl 1-(2,4-difluoroanilino)isoquinoline-4-carboxylate

C18H14F2N2O2 — CID 46358297

IUPACethyl 1-(2,4-difluoroanilino)isoquinoline-4-carboxylate
SMILESCCOC(=O)c1cnc(Nc2ccc(F)cc2F)c2ccccc12
InChIInChI=1S/C18H14F2N2O2/c1-2-24-18(23)14-10-21-17(13-6-4-3-5-12(13)14)22-16-8-7-11(19)9-15(16)20/h3-10H,2H2,1H3,(H,21,22)
InChIKeyULELHFFAWHODFZ-UHFFFAOYSA-N
MW328.32 g/mol
LogP4.43
Rot. Bonds4

About ethyl 1-(2,4-difluoroanilino)isoquinoline-4-carboxylate

ethyl 1-(2,4-difluoroanilino)isoquinoline-4-carboxylate (PubChem CID 46358297) has the molecular formula C18H14F2N2O2 and a molecular weight of 328.32 g/mol. Its IUPAC name is ethyl 1-(2,4-difluoroanilino)isoquinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,4-difluoroanilino)isoquinoline-4-carboxylate
PubChem CID46358297
Molecular FormulaC18H14F2N2O2
Molecular Weight328.32 g/mol
Exact Mass328.10
IUPAC Nameethyl 1-(2,4-difluoroanilino)isoquinoline-4-carboxylate
SMILESCCOC(=O)c1cnc(Nc2ccc(F)cc2F)c2ccccc12
InChIInChI=1S/C18H14F2N2O2/c1-2-24-18(23)14-10-21-17(13-6-4-3-5-12(13)14)22-16-8-7-11(19)9-15(16)20/h3-10H,2H2,1H3,(H,21,22)
InChIKeyULELHFFAWHODFZ-UHFFFAOYSA-N
XLogP4.43
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[[5-amino-6-(2,4-difluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 19153895
ethyl 1-anilinoisoquinoline-4-carboxylate
CID 46358338
ethyl 2-[[5-[(2,4-difluorophenyl)carbamoyl]-2-pyridinyl]amino]benzoate
CID 109164884
ethyl 2-[[5-(2,4-difluoroanilino)pyridine-3-carbonyl]amino]benzoate
CID 109246267
ethyl 4-(4-fluoro-2-methylanilino)-2-(trifluoromethyl)pyrimidine-5-carboxylate
CID 164529846
ethyl 4-(2,5-difluoroanilino)quinazoline-2-carboxylate
CID 46349613
ethyl 2-[[6-[(2,4-difluorophenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109359813
ethyl 2-[[4-[(2,4-difluorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109318653
ethyl 2-(2,4-difluoroanilino)-1,3-thiazole-4-carboxylate
CID 112724637
ethyl 2-methylsulfanyl-4-(naphthalen-1-ylamino)pyrimidine-5-carboxylate
CID 849417
ethyl 2-(pyrido[2,3-d]pyrimidin-4-ylamino)benzoate
CID 56689510
ethyl 5-amino-2-(2-fluoroanilino)benzoate
CID 61305653

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,4-difluoroanilino)isoquinoline-4-carboxylate?
The IUPAC name of ethyl 1-(2,4-difluoroanilino)isoquinoline-4-carboxylate (CID 46358297) is ethyl 1-(2,4-difluoroanilino)isoquinoline-4-carboxylate.
What is the SMILES notation for ethyl 1-(2,4-difluoroanilino)isoquinoline-4-carboxylate?
The canonical SMILES for ethyl 1-(2,4-difluoroanilino)isoquinoline-4-carboxylate is CCOC(=O)c1cnc(Nc2ccc(F)cc2F)c2ccccc12.
What is the InChIKey of ethyl 1-(2,4-difluoroanilino)isoquinoline-4-carboxylate?
The InChIKey is ULELHFFAWHODFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N2O2/c1-2-24-18(23)14-10-21-17(13-6-4-3-5-12(13)14)22-16-8-7-11(19)9-15(16)20/h3-10H,2H2,1H3,(H,21,22).
What are the key properties of ethyl 1-(2,4-difluoroanilino)isoquinoline-4-carboxylate?
ethyl 1-(2,4-difluoroanilino)isoquinoline-4-carboxylate has a molecular weight of 328.32 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,4-difluoroanilino)isoquinoline-4-carboxylate is sourced from PubChem (CID 46358297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).