3-(2,4-difluorophenoxy)-1-(dimethylamino)-7-(oxan-4-ylamino)-1,6-naphthyridin-2-one

C21H22F2N4O3 — CID 59097233

IUPAC3-(2,4-difluorophenoxy)-1-(dimethylamino)-7-(oxan-4-ylamino)-1,6-naphthyridin-2-one
SMILESCN(C)n1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC3CCOCC3)cc21
InChIInChI=1S/C21H22F2N4O3/c1-26(2)27-17-11-20(25-15-5-7-29-8-6-15)24-12-13(17)9-19(21(27)28)30-18-4-3-14(22)10-16(18)23/h3-4,9-12,15H,5-8H2,1-2H3,(H,24,25)
InChIKeyLLOKVHZNRABHGX-UHFFFAOYSA-N
MW416.43 g/mol
LogP3.26
Rot. Bonds5

About 3-(2,4-difluorophenoxy)-1-(dimethylamino)-7-(oxan-4-ylamino)-1,6-naphthyridin-2-one

3-(2,4-difluorophenoxy)-1-(dimethylamino)-7-(oxan-4-ylamino)-1,6-naphthyridin-2-one (PubChem CID 59097233) has the molecular formula C21H22F2N4O3 and a molecular weight of 416.43 g/mol. Its IUPAC name is 3-(2,4-difluorophenoxy)-1-(dimethylamino)-7-(oxan-4-ylamino)-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name3-(2,4-difluorophenoxy)-1-(dimethylamino)-7-(oxan-4-ylamino)-1,6-naphthyridin-2-one
PubChem CID59097233
Molecular FormulaC21H22F2N4O3
Molecular Weight416.43 g/mol
Exact Mass416.17
IUPAC Name3-(2,4-difluorophenoxy)-1-(dimethylamino)-7-(oxan-4-ylamino)-1,6-naphthyridin-2-one
SMILESCN(C)n1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC3CCOCC3)cc21
InChIInChI=1S/C21H22F2N4O3/c1-26(2)27-17-11-20(25-15-5-7-29-8-6-15)24-12-13(17)9-19(21(27)28)30-18-4-3-14(22)10-16(18)23/h3-4,9-12,15H,5-8H2,1-2H3,(H,24,25)
InChIKeyLLOKVHZNRABHGX-UHFFFAOYSA-N
XLogP3.26
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenoxy)-1-(dimethylamino)-7-(oxan-4-ylamino)-1,6-naphthyridin-2-one?
The IUPAC name of 3-(2,4-difluorophenoxy)-1-(dimethylamino)-7-(oxan-4-ylamino)-1,6-naphthyridin-2-one (CID 59097233) is 3-(2,4-difluorophenoxy)-1-(dimethylamino)-7-(oxan-4-ylamino)-1,6-naphthyridin-2-one.
What is the SMILES notation for 3-(2,4-difluorophenoxy)-1-(dimethylamino)-7-(oxan-4-ylamino)-1,6-naphthyridin-2-one?
The canonical SMILES for 3-(2,4-difluorophenoxy)-1-(dimethylamino)-7-(oxan-4-ylamino)-1,6-naphthyridin-2-one is CN(C)n1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC3CCOCC3)cc21.
What is the InChIKey of 3-(2,4-difluorophenoxy)-1-(dimethylamino)-7-(oxan-4-ylamino)-1,6-naphthyridin-2-one?
The InChIKey is LLOKVHZNRABHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O3/c1-26(2)27-17-11-20(25-15-5-7-29-8-6-15)24-12-13(17)9-19(21(27)28)30-18-4-3-14(22)10-16(18)23/h3-4,9-12,15H,5-8H2,1-2H3,(H,24,25).
What are the key properties of 3-(2,4-difluorophenoxy)-1-(dimethylamino)-7-(oxan-4-ylamino)-1,6-naphthyridin-2-one?
3-(2,4-difluorophenoxy)-1-(dimethylamino)-7-(oxan-4-ylamino)-1,6-naphthyridin-2-one has a molecular weight of 416.43 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenoxy)-1-(dimethylamino)-7-(oxan-4-ylamino)-1,6-naphthyridin-2-one is sourced from PubChem (CID 59097233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).