tert-butyl 8-bromo-9-chloro-7-fluoro-3-oxo-5-(2-piperidin-1-ylethoxy)spiro[1,4-dihydropyrazino[2,3-c]quinoline-2,3'-azetidine]-1'-carboxylate

C25H30BrClFN5O4 — CID 161491824

About tert-butyl 8-bromo-9-chloro-7-fluoro-3-oxo-5-(2-piperidin-1-ylethoxy)spiro[1,4-dihydropyrazino[2,3-c]quinoline-2,3'-azetidine]-1'-carboxylate

tert-butyl 8-bromo-9-chloro-7-fluoro-3-oxo-5-(2-piperidin-1-ylethoxy)spiro[1,4-dihydropyrazino[2,3-c]quinoline-2,3'-azetidine]-1'-carboxylate (PubChem CID 161491824) has the molecular formula C25H30BrClFN5O4 and a molecular weight of 598.90 g/mol. Its IUPAC name is tert-butyl 8-bromo-9-chloro-7-fluoro-3-oxo-5-(2-piperidin-1-ylethoxy)spiro[1,4-dihydropyrazino[2,3-c]quinoline-2,3'-azetidine]-1'-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 8-bromo-9-chloro-7-fluoro-3-oxo-5-(2-piperidin-1-ylethoxy)spiro[1,4-dihydropyrazino[2,3-c]quinoline-2,3'-azetidine]-1'-carboxylate
• PubChem CID: 161491824
• Molecular Formula: C25H30BrClFN5O4
• Molecular Weight: 598.90 g/mol
• Exact Mass: 597.12
• IUPAC Name: tert-butyl 8-bromo-9-chloro-7-fluoro-3-oxo-5-(2-piperidin-1-ylethoxy)spiro[1,4-dihydropyrazino[2,3-c]quinoline-2,3'-azetidine]-1'-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC2(C1)Nc1c(c(OCCN3CCCCC3)nc3c(F)c(Br)c(Cl)cc13)NC2=O
• InChI: InChI=1S/C25H30BrClFN5O4/c1-24(2,3)37-23(35)33-12-25(13-33)22(34)30-20-19(31-25)14-11-15(27)16(26)17(28)18(14)29-21(20)36-10-9-32-7-5-4-6-8-32/h11,31H,4-10,12-13H2,1-3H3,(H,30,34)
• InChIKey: WFSBMLLFRMSLGZ-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 96.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.90
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-bromo-9-chloro-7-fluoro-3-oxo-5-(2-piperidin-1-ylethoxy)spiro[1,4-dihydropyrazino[2,3-c]quinoline-2,3'-azetidine]-1'-carboxylate?

The IUPAC name of tert-butyl 8-bromo-9-chloro-7-fluoro-3-oxo-5-(2-piperidin-1-ylethoxy)spiro[1,4-dihydropyrazino[2,3-c]quinoline-2,3'-azetidine]-1'-carboxylate (CID 161491824) is tert-butyl 8-bromo-9-chloro-7-fluoro-3-oxo-5-(2-piperidin-1-ylethoxy)spiro[1,4-dihydropyrazino[2,3-c]quinoline-2,3'-azetidine]-1'-carboxylate.

What is the SMILES notation for tert-butyl 8-bromo-9-chloro-7-fluoro-3-oxo-5-(2-piperidin-1-ylethoxy)spiro[1,4-dihydropyrazino[2,3-c]quinoline-2,3'-azetidine]-1'-carboxylate?

The canonical SMILES for tert-butyl 8-bromo-9-chloro-7-fluoro-3-oxo-5-(2-piperidin-1-ylethoxy)spiro[1,4-dihydropyrazino[2,3-c]quinoline-2,3'-azetidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CC2(C1)Nc1c(c(OCCN3CCCCC3)nc3c(F)c(Br)c(Cl)cc13)NC2=O.

What is the InChIKey of tert-butyl 8-bromo-9-chloro-7-fluoro-3-oxo-5-(2-piperidin-1-ylethoxy)spiro[1,4-dihydropyrazino[2,3-c]quinoline-2,3'-azetidine]-1'-carboxylate?

The InChIKey is WFSBMLLFRMSLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrClFN5O4/c1-24(2,3)37-23(35)33-12-25(13-33)22(34)30-20-19(31-25)14-11-15(27)16(26)17(28)18(14)29-21(20)36-10-9-32-7-5-4-6-8-32/h11,31H,4-10,12-13H2,1-3H3,(H,30,34).

What are the key properties of tert-butyl 8-bromo-9-chloro-7-fluoro-3-oxo-5-(2-piperidin-1-ylethoxy)spiro[1,4-dihydropyrazino[2,3-c]quinoline-2,3'-azetidine]-1'-carboxylate?

tert-butyl 8-bromo-9-chloro-7-fluoro-3-oxo-5-(2-piperidin-1-ylethoxy)spiro[1,4-dihydropyrazino[2,3-c]quinoline-2,3'-azetidine]-1'-carboxylate has a molecular weight of 598.90 g/mol, XLogP of 5.01, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-bromo-9-chloro-7-fluoro-3-oxo-5-(2-piperidin-1-ylethoxy)spiro[1,4-dihydropyrazino[2,3-c]quinoline-2,3'-azetidine]-1'-carboxylate is sourced from PubChem (CID 161491824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).