5-(difluoromethyl)-5-[2-fluoro-5-[[3-(2-methoxyethoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-2,6-dihydro-1,4-oxazin-3-amine

C22H22F3N5O3 — CID 78108151

About 5-(difluoromethyl)-5-[2-fluoro-5-[[3-(2-methoxyethoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-2,6-dihydro-1,4-oxazin-3-amine

5-(difluoromethyl)-5-[2-fluoro-5-[[3-(2-methoxyethoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-2,6-dihydro-1,4-oxazin-3-amine (PubChem CID 78108151) has the molecular formula C22H22F3N5O3 and a molecular weight of 461.44 g/mol. Its IUPAC name is 5-(difluoromethyl)-5-[2-fluoro-5-[[3-(2-methoxyethoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-2,6-dihydro-1,4-oxazin-3-amine.

Molecular Properties

• Compound Name: 5-(difluoromethyl)-5-[2-fluoro-5-[[3-(2-methoxyethoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-2,6-dihydro-1,4-oxazin-3-amine
• PubChem CID: 78108151
• Molecular Formula: C22H22F3N5O3
• Molecular Weight: 461.44 g/mol
• Exact Mass: 461.17
• IUPAC Name: 5-(difluoromethyl)-5-[2-fluoro-5-[[3-(2-methoxyethoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-2,6-dihydro-1,4-oxazin-3-amine
• SMILES: COCCOc1cnc2c(Nc3ccc(F)c(C4(C(F)F)COCC(N)=N4)c3)nccc2c1
• InChI: InChI=1S/C22H22F3N5O3/c1-31-6-7-33-15-8-13-4-5-27-20(19(13)28-10-15)29-14-2-3-17(23)16(9-14)22(21(24)25)12-32-11-18(26)30-22/h2-5,8-10,21H,6-7,11-12H2,1H3,(H2,26,30)(H,27,29)
• InChIKey: VPJLMCOWNDPWKS-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 103.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.44
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-5-[2-fluoro-5-[[3-(2-methoxyethoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-2,6-dihydro-1,4-oxazin-3-amine?

The IUPAC name of 5-(difluoromethyl)-5-[2-fluoro-5-[[3-(2-methoxyethoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-2,6-dihydro-1,4-oxazin-3-amine (CID 78108151) is 5-(difluoromethyl)-5-[2-fluoro-5-[[3-(2-methoxyethoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-2,6-dihydro-1,4-oxazin-3-amine.

What is the SMILES notation for 5-(difluoromethyl)-5-[2-fluoro-5-[[3-(2-methoxyethoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-2,6-dihydro-1,4-oxazin-3-amine?

The canonical SMILES for 5-(difluoromethyl)-5-[2-fluoro-5-[[3-(2-methoxyethoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-2,6-dihydro-1,4-oxazin-3-amine is COCCOc1cnc2c(Nc3ccc(F)c(C4(C(F)F)COCC(N)=N4)c3)nccc2c1.

What is the InChIKey of 5-(difluoromethyl)-5-[2-fluoro-5-[[3-(2-methoxyethoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-2,6-dihydro-1,4-oxazin-3-amine?

The InChIKey is VPJLMCOWNDPWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O3/c1-31-6-7-33-15-8-13-4-5-27-20(19(13)28-10-15)29-14-2-3-17(23)16(9-14)22(21(24)25)12-32-11-18(26)30-22/h2-5,8-10,21H,6-7,11-12H2,1H3,(H2,26,30)(H,27,29).

What are the key properties of 5-(difluoromethyl)-5-[2-fluoro-5-[[3-(2-methoxyethoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-2,6-dihydro-1,4-oxazin-3-amine?

5-(difluoromethyl)-5-[2-fluoro-5-[[3-(2-methoxyethoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-2,6-dihydro-1,4-oxazin-3-amine has a molecular weight of 461.44 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(difluoromethyl)-5-[2-fluoro-5-[[3-(2-methoxyethoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-2,6-dihydro-1,4-oxazin-3-amine is sourced from PubChem (CID 78108151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).