tert-butyl 3-[[7-chloro-5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-2,3-dioxo-4H-quinoxalin-1-yl]methyl]azetidine-1-carboxylate

C23H22ClF2N3O5 — CID 157023716

About tert-butyl 3-[[7-chloro-5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-2,3-dioxo-4H-quinoxalin-1-yl]methyl]azetidine-1-carboxylate

tert-butyl 3-[[7-chloro-5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-2,3-dioxo-4H-quinoxalin-1-yl]methyl]azetidine-1-carboxylate (PubChem CID 157023716) has the molecular formula C23H22ClF2N3O5 and a molecular weight of 493.89 g/mol. Its IUPAC name is tert-butyl 3-[[7-chloro-5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-2,3-dioxo-4H-quinoxalin-1-yl]methyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[7-chloro-5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-2,3-dioxo-4H-quinoxalin-1-yl]methyl]azetidine-1-carboxylate
• PubChem CID: 157023716
• Molecular Formula: C23H22ClF2N3O5
• Molecular Weight: 493.89 g/mol
• Exact Mass: 493.12
• IUPAC Name: tert-butyl 3-[[7-chloro-5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-2,3-dioxo-4H-quinoxalin-1-yl]methyl]azetidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(Cn2c(=O)c(=O)[nH]c3c(F)c(-c4c(O)cccc4F)c(Cl)cc32)C1
• InChI: InChI=1S/C23H22ClF2N3O5/c1-23(2,3)34-22(33)28-8-11(9-28)10-29-14-7-12(24)16(17-13(25)5-4-6-15(17)30)18(26)19(14)27-20(31)21(29)32/h4-7,11,30H,8-10H2,1-3H3,(H,27,31)
• InChIKey: FSIIHHONLLAZNE-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 104.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.89
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[7-chloro-5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-2,3-dioxo-4H-quinoxalin-1-yl]methyl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[7-chloro-5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-2,3-dioxo-4H-quinoxalin-1-yl]methyl]azetidine-1-carboxylate (CID 157023716) is tert-butyl 3-[[7-chloro-5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-2,3-dioxo-4H-quinoxalin-1-yl]methyl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[7-chloro-5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-2,3-dioxo-4H-quinoxalin-1-yl]methyl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[7-chloro-5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-2,3-dioxo-4H-quinoxalin-1-yl]methyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Cn2c(=O)c(=O)[nH]c3c(F)c(-c4c(O)cccc4F)c(Cl)cc32)C1.

What is the InChIKey of tert-butyl 3-[[7-chloro-5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-2,3-dioxo-4H-quinoxalin-1-yl]methyl]azetidine-1-carboxylate?

The InChIKey is FSIIHHONLLAZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF2N3O5/c1-23(2,3)34-22(33)28-8-11(9-28)10-29-14-7-12(24)16(17-13(25)5-4-6-15(17)30)18(26)19(14)27-20(31)21(29)32/h4-7,11,30H,8-10H2,1-3H3,(H,27,31).

What are the key properties of tert-butyl 3-[[7-chloro-5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-2,3-dioxo-4H-quinoxalin-1-yl]methyl]azetidine-1-carboxylate?

tert-butyl 3-[[7-chloro-5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-2,3-dioxo-4H-quinoxalin-1-yl]methyl]azetidine-1-carboxylate has a molecular weight of 493.89 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[7-chloro-5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-2,3-dioxo-4H-quinoxalin-1-yl]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 157023716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).