3-(2,4-difluorophenoxy)-7-[(4-hydroxycyclohexyl)amino]-1-methyl-1,6-naphthyridin-2-one

C21H21F2N3O3 — CID 20626844

IUPAC3-(2,4-difluorophenoxy)-7-[(4-hydroxycyclohexyl)amino]-1-methyl-1,6-naphthyridin-2-one
SMILESCn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC3CCC(O)CC3)cc21
InChIInChI=1S/C21H21F2N3O3/c1-26-17-10-20(25-14-3-5-15(27)6-4-14)24-11-12(17)8-19(21(26)28)29-18-7-2-13(22)9-16(18)23/h2,7-11,14-15,27H,3-6H2,1H3,(H,24,25)
InChIKeySOAWCXYJSAAAEE-UHFFFAOYSA-N
MW401.41 g/mol
LogP3.72
Rot. Bonds4

About 3-(2,4-difluorophenoxy)-7-[(4-hydroxycyclohexyl)amino]-1-methyl-1,6-naphthyridin-2-one

3-(2,4-difluorophenoxy)-7-[(4-hydroxycyclohexyl)amino]-1-methyl-1,6-naphthyridin-2-one (PubChem CID 20626844) has the molecular formula C21H21F2N3O3 and a molecular weight of 401.41 g/mol. Its IUPAC name is 3-(2,4-difluorophenoxy)-7-[(4-hydroxycyclohexyl)amino]-1-methyl-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name3-(2,4-difluorophenoxy)-7-[(4-hydroxycyclohexyl)amino]-1-methyl-1,6-naphthyridin-2-one
PubChem CID20626844
Molecular FormulaC21H21F2N3O3
Molecular Weight401.41 g/mol
Exact Mass401.16
IUPAC Name3-(2,4-difluorophenoxy)-7-[(4-hydroxycyclohexyl)amino]-1-methyl-1,6-naphthyridin-2-one
SMILESCn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC3CCC(O)CC3)cc21
InChIInChI=1S/C21H21F2N3O3/c1-26-17-10-20(25-14-3-5-15(27)6-4-14)24-11-12(17)8-19(21(26)28)29-18-7-2-13(22)9-16(18)23/h2,7-11,14-15,27H,3-6H2,1H3,(H,24,25)
InChIKeySOAWCXYJSAAAEE-UHFFFAOYSA-N
XLogP3.72
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenoxy)-7-[(4-hydroxycyclohexyl)amino]-1-methyl-1,6-naphthyridin-2-one?
The IUPAC name of 3-(2,4-difluorophenoxy)-7-[(4-hydroxycyclohexyl)amino]-1-methyl-1,6-naphthyridin-2-one (CID 20626844) is 3-(2,4-difluorophenoxy)-7-[(4-hydroxycyclohexyl)amino]-1-methyl-1,6-naphthyridin-2-one.
What is the SMILES notation for 3-(2,4-difluorophenoxy)-7-[(4-hydroxycyclohexyl)amino]-1-methyl-1,6-naphthyridin-2-one?
The canonical SMILES for 3-(2,4-difluorophenoxy)-7-[(4-hydroxycyclohexyl)amino]-1-methyl-1,6-naphthyridin-2-one is Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC3CCC(O)CC3)cc21.
What is the InChIKey of 3-(2,4-difluorophenoxy)-7-[(4-hydroxycyclohexyl)amino]-1-methyl-1,6-naphthyridin-2-one?
The InChIKey is SOAWCXYJSAAAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O3/c1-26-17-10-20(25-14-3-5-15(27)6-4-14)24-11-12(17)8-19(21(26)28)29-18-7-2-13(22)9-16(18)23/h2,7-11,14-15,27H,3-6H2,1H3,(H,24,25).
What are the key properties of 3-(2,4-difluorophenoxy)-7-[(4-hydroxycyclohexyl)amino]-1-methyl-1,6-naphthyridin-2-one?
3-(2,4-difluorophenoxy)-7-[(4-hydroxycyclohexyl)amino]-1-methyl-1,6-naphthyridin-2-one has a molecular weight of 401.41 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenoxy)-7-[(4-hydroxycyclohexyl)amino]-1-methyl-1,6-naphthyridin-2-one is sourced from PubChem (CID 20626844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).