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

C18H19FN2O4 — CID 58360284

IUPACmethyl 5-[(4-fluoroanilino)methyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate
SMILESCOC(=O)c1ncc(CNc2ccc(F)cc2)c2c1OC(C)(C)OC2
InChIInChI=1S/C18H19FN2O4/c1-18(2)24-10-14-11(8-20-13-6-4-12(19)5-7-13)9-21-15(16(14)25-18)17(22)23-3/h4-7,9,20H,8,10H2,1-3H3
InChIKeyCQKZEYRKXBYWMH-UHFFFAOYSA-N
MW346.36 g/mol
LogP3.26
Rot. Bonds4

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

methyl 5-[(4-fluoroanilino)methyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate (PubChem CID 58360284) has the molecular formula C18H19FN2O4 and a molecular weight of 346.36 g/mol. Its IUPAC name is methyl 5-[(4-fluoroanilino)methyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-fluoroanilino)methyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate
PubChem CID58360284
Molecular FormulaC18H19FN2O4
Molecular Weight346.36 g/mol
Exact Mass346.13
IUPAC Namemethyl 5-[(4-fluoroanilino)methyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate
SMILESCOC(=O)c1ncc(CNc2ccc(F)cc2)c2c1OC(C)(C)OC2
InChIInChI=1S/C18H19FN2O4/c1-18(2)24-10-14-11(8-20-13-6-4-12(19)5-7-13)9-21-15(16(14)25-18)17(22)23-3/h4-7,9,20H,8,10H2,1-3H3
InChIKeyCQKZEYRKXBYWMH-UHFFFAOYSA-N
XLogP3.26
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 5-[(N-benzyl-4-fluoroanilino)methyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate
CID 44540662
methyl 5-acetyl-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate
CID 70943651
5-[(4-fluorophenyl)methyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylic acid
CID 70799272
methyl 5-formyl-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate
CID 58360280
5-[(4-fluorophenyl)methylsulfonylmethyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylic acid
CID 67320117
methyl 5-[(4-fluoroanilino)methyl]-3-hydroxy-4-(hydroxymethyl)pyridine-2-carboxylate
CID 58360341
methyl 5-(3-chloro-4-fluorobenzoyl)-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate
CID 67294308
1-[5-[(4-fluorophenyl)methylsulfonylmethyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridin-8-yl]-2-hydroxyethanone
CID 58360306
5-[(4-fluorophenyl)-hydroxymethyl]-N-hydroxy-N,2,2-trimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxamide
CID 53327252
methyl 3-bromo-4-[(4-fluoroanilino)methyl]benzoate
CID 102766440
methyl 3-[(4-fluoroanilino)methyl]benzoate
CID 86720703
methyl 4-[(2,5-difluorophenyl)methylamino]benzoate
CID 43312807

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-fluoroanilino)methyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate?
The IUPAC name of methyl 5-[(4-fluoroanilino)methyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate (CID 58360284) is methyl 5-[(4-fluoroanilino)methyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate.
What is the SMILES notation for methyl 5-[(4-fluoroanilino)methyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate?
The canonical SMILES for methyl 5-[(4-fluoroanilino)methyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate is COC(=O)c1ncc(CNc2ccc(F)cc2)c2c1OC(C)(C)OC2.
What is the InChIKey of methyl 5-[(4-fluoroanilino)methyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate?
The InChIKey is CQKZEYRKXBYWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O4/c1-18(2)24-10-14-11(8-20-13-6-4-12(19)5-7-13)9-21-15(16(14)25-18)17(22)23-3/h4-7,9,20H,8,10H2,1-3H3.
What are the key properties of methyl 5-[(4-fluoroanilino)methyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate?
methyl 5-[(4-fluoroanilino)methyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate has a molecular weight of 346.36 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-fluoroanilino)methyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate is sourced from PubChem (CID 58360284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).