(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl) 6-[(5-fluoro-3-pyridinyl)oxy]-2-azaspiro[3.4]octane-2-carboxylate

C20H22FN3O5 — CID 138619213

About (6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl) 6-[(5-fluoro-3-pyridinyl)oxy]-2-azaspiro[3.4]octane-2-carboxylate

(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl) 6-[(5-fluoro-3-pyridinyl)oxy]-2-azaspiro[3.4]octane-2-carboxylate (PubChem CID 138619213) has the molecular formula C20H22FN3O5 and a molecular weight of 403.41 g/mol. Its IUPAC name is (6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl) 6-[(5-fluoro-3-pyridinyl)oxy]-2-azaspiro[3.4]octane-2-carboxylate.

Molecular Properties

• Compound Name: (6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl) 6-[(5-fluoro-3-pyridinyl)oxy]-2-azaspiro[3.4]octane-2-carboxylate
• PubChem CID: 138619213
• Molecular Formula: C20H22FN3O5
• Molecular Weight: 403.41 g/mol
• Exact Mass: 403.15
• IUPAC Name: (6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl) 6-[(5-fluoro-3-pyridinyl)oxy]-2-azaspiro[3.4]octane-2-carboxylate
• SMILES: CC1(C)C2C(=O)N(OC(=O)N3CC4(CCC(Oc5cncc(F)c5)C4)C3)C(=O)C21
• InChI: InChI=1S/C20H22FN3O5/c1-19(2)14-15(19)17(26)24(16(14)25)29-18(27)23-9-20(10-23)4-3-12(6-20)28-13-5-11(21)7-22-8-13/h5,7-8,12,14-15H,3-4,6,9-10H2,1-2H3
• InChIKey: KFVQERFMGAYFQH-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 89.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.41
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl) 6-[(5-fluoro-3-pyridinyl)oxy]-2-azaspiro[3.4]octane-2-carboxylate?

The IUPAC name of (6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl) 6-[(5-fluoro-3-pyridinyl)oxy]-2-azaspiro[3.4]octane-2-carboxylate (CID 138619213) is (6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl) 6-[(5-fluoro-3-pyridinyl)oxy]-2-azaspiro[3.4]octane-2-carboxylate.

What is the SMILES notation for (6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl) 6-[(5-fluoro-3-pyridinyl)oxy]-2-azaspiro[3.4]octane-2-carboxylate?

The canonical SMILES for (6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl) 6-[(5-fluoro-3-pyridinyl)oxy]-2-azaspiro[3.4]octane-2-carboxylate is CC1(C)C2C(=O)N(OC(=O)N3CC4(CCC(Oc5cncc(F)c5)C4)C3)C(=O)C21.

What is the InChIKey of (6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl) 6-[(5-fluoro-3-pyridinyl)oxy]-2-azaspiro[3.4]octane-2-carboxylate?

The InChIKey is KFVQERFMGAYFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O5/c1-19(2)14-15(19)17(26)24(16(14)25)29-18(27)23-9-20(10-23)4-3-12(6-20)28-13-5-11(21)7-22-8-13/h5,7-8,12,14-15H,3-4,6,9-10H2,1-2H3.

What are the key properties of (6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl) 6-[(5-fluoro-3-pyridinyl)oxy]-2-azaspiro[3.4]octane-2-carboxylate?

(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl) 6-[(5-fluoro-3-pyridinyl)oxy]-2-azaspiro[3.4]octane-2-carboxylate has a molecular weight of 403.41 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl) 6-[(5-fluoro-3-pyridinyl)oxy]-2-azaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 138619213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).