methyl 2-[(dimethylamino)methyl]-6-[(2-fluoro-4-iodophenyl)methyl]-5-methyl-4-oxofuro[3,2-c]pyridine-7-carboxylate

C20H20FIN2O4 — CID 149282679

IUPACmethyl 2-[(dimethylamino)methyl]-6-[(2-fluoro-4-iodophenyl)methyl]-5-methyl-4-oxofuro[3,2-c]pyridine-7-carboxylate
SMILESCOC(=O)c1c(Cc2ccc(I)cc2F)n(C)c(=O)c2cc(CN(C)C)oc12
InChIInChI=1S/C20H20FIN2O4/c1-23(2)10-13-9-14-18(28-13)17(20(26)27-4)16(24(3)19(14)25)7-11-5-6-12(22)8-15(11)21/h5-6,8-9H,7,10H2,1-4H3
InChIKeyXTGJXRAVPVKNAV-UHFFFAOYSA-N
MW498.29 g/mol
LogP3.31
Rot. Bonds5

About methyl 2-[(dimethylamino)methyl]-6-[(2-fluoro-4-iodophenyl)methyl]-5-methyl-4-oxofuro[3,2-c]pyridine-7-carboxylate

methyl 2-[(dimethylamino)methyl]-6-[(2-fluoro-4-iodophenyl)methyl]-5-methyl-4-oxofuro[3,2-c]pyridine-7-carboxylate (PubChem CID 149282679) has the molecular formula C20H20FIN2O4 and a molecular weight of 498.29 g/mol. Its IUPAC name is methyl 2-[(dimethylamino)methyl]-6-[(2-fluoro-4-iodophenyl)methyl]-5-methyl-4-oxofuro[3,2-c]pyridine-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(dimethylamino)methyl]-6-[(2-fluoro-4-iodophenyl)methyl]-5-methyl-4-oxofuro[3,2-c]pyridine-7-carboxylate
PubChem CID149282679
Molecular FormulaC20H20FIN2O4
Molecular Weight498.29 g/mol
Exact Mass498.05
IUPAC Namemethyl 2-[(dimethylamino)methyl]-6-[(2-fluoro-4-iodophenyl)methyl]-5-methyl-4-oxofuro[3,2-c]pyridine-7-carboxylate
SMILESCOC(=O)c1c(Cc2ccc(I)cc2F)n(C)c(=O)c2cc(CN(C)C)oc12
InChIInChI=1S/C20H20FIN2O4/c1-23(2)10-13-9-14-18(28-13)17(20(26)27-4)16(24(3)19(14)25)7-11-5-6-12(22)8-15(11)21/h5-6,8-9H,7,10H2,1-4H3
InChIKeyXTGJXRAVPVKNAV-UHFFFAOYSA-N
XLogP3.31
TPSA64.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.29
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(dimethylamino)methyl]-6-[(2-fluoro-4-iodophenyl)methyl]-5-methyl-4-oxofuro[3,2-c]pyridine-7-carboxylate?
The IUPAC name of methyl 2-[(dimethylamino)methyl]-6-[(2-fluoro-4-iodophenyl)methyl]-5-methyl-4-oxofuro[3,2-c]pyridine-7-carboxylate (CID 149282679) is methyl 2-[(dimethylamino)methyl]-6-[(2-fluoro-4-iodophenyl)methyl]-5-methyl-4-oxofuro[3,2-c]pyridine-7-carboxylate.
What is the SMILES notation for methyl 2-[(dimethylamino)methyl]-6-[(2-fluoro-4-iodophenyl)methyl]-5-methyl-4-oxofuro[3,2-c]pyridine-7-carboxylate?
The canonical SMILES for methyl 2-[(dimethylamino)methyl]-6-[(2-fluoro-4-iodophenyl)methyl]-5-methyl-4-oxofuro[3,2-c]pyridine-7-carboxylate is COC(=O)c1c(Cc2ccc(I)cc2F)n(C)c(=O)c2cc(CN(C)C)oc12.
What is the InChIKey of methyl 2-[(dimethylamino)methyl]-6-[(2-fluoro-4-iodophenyl)methyl]-5-methyl-4-oxofuro[3,2-c]pyridine-7-carboxylate?
The InChIKey is XTGJXRAVPVKNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FIN2O4/c1-23(2)10-13-9-14-18(28-13)17(20(26)27-4)16(24(3)19(14)25)7-11-5-6-12(22)8-15(11)21/h5-6,8-9H,7,10H2,1-4H3.
What are the key properties of methyl 2-[(dimethylamino)methyl]-6-[(2-fluoro-4-iodophenyl)methyl]-5-methyl-4-oxofuro[3,2-c]pyridine-7-carboxylate?
methyl 2-[(dimethylamino)methyl]-6-[(2-fluoro-4-iodophenyl)methyl]-5-methyl-4-oxofuro[3,2-c]pyridine-7-carboxylate has a molecular weight of 498.29 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(dimethylamino)methyl]-6-[(2-fluoro-4-iodophenyl)methyl]-5-methyl-4-oxofuro[3,2-c]pyridine-7-carboxylate is sourced from PubChem (CID 149282679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).