methyl 5-[(N-benzyl-4-fluoroanilino)methyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate

C25H25FN2O4 — CID 44540662

IUPACmethyl 5-[(N-benzyl-4-fluoroanilino)methyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate
SMILESCOC(=O)c1ncc(CN(Cc2ccccc2)c2ccc(F)cc2)c2c1OC(C)(C)OC2
InChIInChI=1S/C25H25FN2O4/c1-25(2)31-16-21-18(13-27-22(23(21)32-25)24(29)30-3)15-28(14-17-7-5-4-6-8-17)20-11-9-19(26)10-12-20/h4-13H,14-16H2,1-3H3
InChIKeyVYPJXHXXYSIJJQ-UHFFFAOYSA-N
MW436.48 g/mol
LogP4.86
Rot. Bonds6

About methyl 5-[(N-benzyl-4-fluoroanilino)methyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate

methyl 5-[(N-benzyl-4-fluoroanilino)methyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate (PubChem CID 44540662) has the molecular formula C25H25FN2O4 and a molecular weight of 436.48 g/mol. Its IUPAC name is methyl 5-[(N-benzyl-4-fluoroanilino)methyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(N-benzyl-4-fluoroanilino)methyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate
PubChem CID44540662
Molecular FormulaC25H25FN2O4
Molecular Weight436.48 g/mol
Exact Mass436.18
IUPAC Namemethyl 5-[(N-benzyl-4-fluoroanilino)methyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate
SMILESCOC(=O)c1ncc(CN(Cc2ccccc2)c2ccc(F)cc2)c2c1OC(C)(C)OC2
InChIInChI=1S/C25H25FN2O4/c1-25(2)31-16-21-18(13-27-22(23(21)32-25)24(29)30-3)15-28(14-17-7-5-4-6-8-17)20-11-9-19(26)10-12-20/h4-13H,14-16H2,1-3H3
InChIKeyVYPJXHXXYSIJJQ-UHFFFAOYSA-N
XLogP4.86
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 5-[(N-benzyl-4-fluoroanilino)methyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(N-benzyl-4-fluoroanilino)methyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate?
The IUPAC name of methyl 5-[(N-benzyl-4-fluoroanilino)methyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate (CID 44540662) is methyl 5-[(N-benzyl-4-fluoroanilino)methyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate.
What is the SMILES notation for methyl 5-[(N-benzyl-4-fluoroanilino)methyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate?
The canonical SMILES for methyl 5-[(N-benzyl-4-fluoroanilino)methyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate is COC(=O)c1ncc(CN(Cc2ccccc2)c2ccc(F)cc2)c2c1OC(C)(C)OC2.
What is the InChIKey of methyl 5-[(N-benzyl-4-fluoroanilino)methyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate?
The InChIKey is VYPJXHXXYSIJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O4/c1-25(2)31-16-21-18(13-27-22(23(21)32-25)24(29)30-3)15-28(14-17-7-5-4-6-8-17)20-11-9-19(26)10-12-20/h4-13H,14-16H2,1-3H3.
What are the key properties of methyl 5-[(N-benzyl-4-fluoroanilino)methyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate?
methyl 5-[(N-benzyl-4-fluoroanilino)methyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate has a molecular weight of 436.48 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(N-benzyl-4-fluoroanilino)methyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate is sourced from PubChem (CID 44540662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).