3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-1-(3,3-difluoroazetidin-1-yl)-7-methyl-2,6-naphthyridine

C21H20ClF2N3O2 — CID 135180904

IUPAC3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-1-(3,3-difluoroazetidin-1-yl)-7-methyl-2,6-naphthyridine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(C)cc3c(N3CC(F)(F)C3)n2)c1C
InChIInChI=1S/C21H20ClF2N3O2/c1-11-5-14-13(8-25-11)6-15(26-20(14)27-9-21(23,24)10-27)18-12(2)16(28-3)7-17(29-4)19(18)22/h5-8H,9-10H2,1-4H3
InChIKeyCZXGRODAJJDFGA-UHFFFAOYSA-N
MW419.86 g/mol
LogP5.04
Rot. Bonds4

About 3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-1-(3,3-difluoroazetidin-1-yl)-7-methyl-2,6-naphthyridine

3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-1-(3,3-difluoroazetidin-1-yl)-7-methyl-2,6-naphthyridine (PubChem CID 135180904) has the molecular formula C21H20ClF2N3O2 and a molecular weight of 419.86 g/mol. Its IUPAC name is 3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-1-(3,3-difluoroazetidin-1-yl)-7-methyl-2,6-naphthyridine.

Molecular Properties

Compound Name3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-1-(3,3-difluoroazetidin-1-yl)-7-methyl-2,6-naphthyridine
PubChem CID135180904
Molecular FormulaC21H20ClF2N3O2
Molecular Weight419.86 g/mol
Exact Mass419.12
IUPAC Name3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-1-(3,3-difluoroazetidin-1-yl)-7-methyl-2,6-naphthyridine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(C)cc3c(N3CC(F)(F)C3)n2)c1C
InChIInChI=1S/C21H20ClF2N3O2/c1-11-5-14-13(8-25-11)6-15(26-20(14)27-9-21(23,24)10-27)18-12(2)16(28-3)7-17(29-4)19(18)22/h5-8H,9-10H2,1-4H3
InChIKeyCZXGRODAJJDFGA-UHFFFAOYSA-N
XLogP5.04
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.86
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-1-(3,3-difluoroazetidin-1-yl)-7-methyl-2,6-naphthyridine?
The IUPAC name of 3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-1-(3,3-difluoroazetidin-1-yl)-7-methyl-2,6-naphthyridine (CID 135180904) is 3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-1-(3,3-difluoroazetidin-1-yl)-7-methyl-2,6-naphthyridine.
What is the SMILES notation for 3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-1-(3,3-difluoroazetidin-1-yl)-7-methyl-2,6-naphthyridine?
The canonical SMILES for 3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-1-(3,3-difluoroazetidin-1-yl)-7-methyl-2,6-naphthyridine is COc1cc(OC)c(Cl)c(-c2cc3cnc(C)cc3c(N3CC(F)(F)C3)n2)c1C.
What is the InChIKey of 3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-1-(3,3-difluoroazetidin-1-yl)-7-methyl-2,6-naphthyridine?
The InChIKey is CZXGRODAJJDFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF2N3O2/c1-11-5-14-13(8-25-11)6-15(26-20(14)27-9-21(23,24)10-27)18-12(2)16(28-3)7-17(29-4)19(18)22/h5-8H,9-10H2,1-4H3.
What are the key properties of 3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-1-(3,3-difluoroazetidin-1-yl)-7-methyl-2,6-naphthyridine?
3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-1-(3,3-difluoroazetidin-1-yl)-7-methyl-2,6-naphthyridine has a molecular weight of 419.86 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-1-(3,3-difluoroazetidin-1-yl)-7-methyl-2,6-naphthyridine is sourced from PubChem (CID 135180904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).