2-[6-fluoro-7-(3-methoxyazetidin-1-yl)-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione

C20H17F4N3O4 — CID 141247208

About 2-[6-fluoro-7-(3-methoxyazetidin-1-yl)-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione

2-[6-fluoro-7-(3-methoxyazetidin-1-yl)-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione (PubChem CID 141247208) has the molecular formula C20H17F4N3O4 and a molecular weight of 439.37 g/mol. Its IUPAC name is 2-[6-fluoro-7-(3-methoxyazetidin-1-yl)-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione.

Molecular Properties

• Compound Name: 2-[6-fluoro-7-(3-methoxyazetidin-1-yl)-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione
• PubChem CID: 141247208
• Molecular Formula: C20H17F4N3O4
• Molecular Weight: 439.37 g/mol
• Exact Mass: 439.12
• IUPAC Name: 2-[6-fluoro-7-(3-methoxyazetidin-1-yl)-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione
• SMILES: COC1CN(c2nc3nc(C(F)(F)F)c(C(=O)C4C(=O)CCCC4=O)cc3cc2F)C1
• InChI: InChI=1S/C20H17F4N3O4/c1-31-10-7-27(8-10)19-12(21)6-9-5-11(17(20(22,23)24)25-18(9)26-19)16(30)15-13(28)3-2-4-14(15)29/h5-6,10,15H,2-4,7-8H2,1H3
• InChIKey: DKTKIUXSNZSKGM-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 89.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.37
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-7-(3-methoxyazetidin-1-yl)-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione?

The IUPAC name of 2-[6-fluoro-7-(3-methoxyazetidin-1-yl)-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione (CID 141247208) is 2-[6-fluoro-7-(3-methoxyazetidin-1-yl)-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione.

What is the SMILES notation for 2-[6-fluoro-7-(3-methoxyazetidin-1-yl)-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione?

The canonical SMILES for 2-[6-fluoro-7-(3-methoxyazetidin-1-yl)-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione is COC1CN(c2nc3nc(C(F)(F)F)c(C(=O)C4C(=O)CCCC4=O)cc3cc2F)C1.

What is the InChIKey of 2-[6-fluoro-7-(3-methoxyazetidin-1-yl)-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione?

The InChIKey is DKTKIUXSNZSKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4N3O4/c1-31-10-7-27(8-10)19-12(21)6-9-5-11(17(20(22,23)24)25-18(9)26-19)16(30)15-13(28)3-2-4-14(15)29/h5-6,10,15H,2-4,7-8H2,1H3.

What are the key properties of 2-[6-fluoro-7-(3-methoxyazetidin-1-yl)-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione?

2-[6-fluoro-7-(3-methoxyazetidin-1-yl)-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione has a molecular weight of 439.37 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-fluoro-7-(3-methoxyazetidin-1-yl)-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione is sourced from PubChem (CID 141247208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).