methyl 6-chloro-7-(3,4-difluoroanilino)-1,3-dimethyl-5,8-dioxoisoquinoline-4-carboxylate

C19H13ClF2N2O4 — CID 71579721

IUPACmethyl 6-chloro-7-(3,4-difluoroanilino)-1,3-dimethyl-5,8-dioxoisoquinoline-4-carboxylate
SMILESCOC(=O)c1c(C)nc(C)c2c1C(=O)C(Cl)=C(Nc1ccc(F)c(F)c1)C2=O
InChIInChI=1S/C19H13ClF2N2O4/c1-7-12-14(13(8(2)23-7)19(27)28-3)17(25)15(20)16(18(12)26)24-9-4-5-10(21)11(22)6-9/h4-6,24H,1-3H3
InChIKeyUEFXJDVNCCYKIK-UHFFFAOYSA-N
MW406.77 g/mol
LogP3.70
Rot. Bonds3

About methyl 6-chloro-7-(3,4-difluoroanilino)-1,3-dimethyl-5,8-dioxoisoquinoline-4-carboxylate

methyl 6-chloro-7-(3,4-difluoroanilino)-1,3-dimethyl-5,8-dioxoisoquinoline-4-carboxylate (PubChem CID 71579721) has the molecular formula C19H13ClF2N2O4 and a molecular weight of 406.77 g/mol. Its IUPAC name is methyl 6-chloro-7-(3,4-difluoroanilino)-1,3-dimethyl-5,8-dioxoisoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-7-(3,4-difluoroanilino)-1,3-dimethyl-5,8-dioxoisoquinoline-4-carboxylate
PubChem CID71579721
Molecular FormulaC19H13ClF2N2O4
Molecular Weight406.77 g/mol
Exact Mass406.05
IUPAC Namemethyl 6-chloro-7-(3,4-difluoroanilino)-1,3-dimethyl-5,8-dioxoisoquinoline-4-carboxylate
SMILESCOC(=O)c1c(C)nc(C)c2c1C(=O)C(Cl)=C(Nc1ccc(F)c(F)c1)C2=O
InChIInChI=1S/C19H13ClF2N2O4/c1-7-12-14(13(8(2)23-7)19(27)28-3)17(25)15(20)16(18(12)26)24-9-4-5-10(21)11(22)6-9/h4-6,24H,1-3H3
InChIKeyUEFXJDVNCCYKIK-UHFFFAOYSA-N
XLogP3.70
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.77
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-7-(3,4-difluoroanilino)-1,3-dimethyl-5,8-dioxoisoquinoline-4-carboxylate?
The IUPAC name of methyl 6-chloro-7-(3,4-difluoroanilino)-1,3-dimethyl-5,8-dioxoisoquinoline-4-carboxylate (CID 71579721) is methyl 6-chloro-7-(3,4-difluoroanilino)-1,3-dimethyl-5,8-dioxoisoquinoline-4-carboxylate.
What is the SMILES notation for methyl 6-chloro-7-(3,4-difluoroanilino)-1,3-dimethyl-5,8-dioxoisoquinoline-4-carboxylate?
The canonical SMILES for methyl 6-chloro-7-(3,4-difluoroanilino)-1,3-dimethyl-5,8-dioxoisoquinoline-4-carboxylate is COC(=O)c1c(C)nc(C)c2c1C(=O)C(Cl)=C(Nc1ccc(F)c(F)c1)C2=O.
What is the InChIKey of methyl 6-chloro-7-(3,4-difluoroanilino)-1,3-dimethyl-5,8-dioxoisoquinoline-4-carboxylate?
The InChIKey is UEFXJDVNCCYKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF2N2O4/c1-7-12-14(13(8(2)23-7)19(27)28-3)17(25)15(20)16(18(12)26)24-9-4-5-10(21)11(22)6-9/h4-6,24H,1-3H3.
What are the key properties of methyl 6-chloro-7-(3,4-difluoroanilino)-1,3-dimethyl-5,8-dioxoisoquinoline-4-carboxylate?
methyl 6-chloro-7-(3,4-difluoroanilino)-1,3-dimethyl-5,8-dioxoisoquinoline-4-carboxylate has a molecular weight of 406.77 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-7-(3,4-difluoroanilino)-1,3-dimethyl-5,8-dioxoisoquinoline-4-carboxylate is sourced from PubChem (CID 71579721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).