tert-butyl 7-bromo-8-chloro-6-fluoro-4-methoxy-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,4'-piperidine]-1'-carboxylate

C21H22BrClFN3O4 — CID 156809188

About tert-butyl 7-bromo-8-chloro-6-fluoro-4-methoxy-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,4'-piperidine]-1'-carboxylate

tert-butyl 7-bromo-8-chloro-6-fluoro-4-methoxy-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,4'-piperidine]-1'-carboxylate (PubChem CID 156809188) has the molecular formula C21H22BrClFN3O4 and a molecular weight of 514.78 g/mol. Its IUPAC name is tert-butyl 7-bromo-8-chloro-6-fluoro-4-methoxy-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,4'-piperidine]-1'-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-bromo-8-chloro-6-fluoro-4-methoxy-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,4'-piperidine]-1'-carboxylate
• PubChem CID: 156809188
• Molecular Formula: C21H22BrClFN3O4
• Molecular Weight: 514.78 g/mol
• Exact Mass: 513.05
• IUPAC Name: tert-butyl 7-bromo-8-chloro-6-fluoro-4-methoxy-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,4'-piperidine]-1'-carboxylate
• SMILES: COc1nc2c(F)c(Br)c(Cl)cc2c2c1NC(=O)C21CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C21H22BrClFN3O4/c1-20(2,3)31-19(29)27-7-5-21(6-8-27)12-10-9-11(23)13(22)14(24)15(10)25-17(30-4)16(12)26-18(21)28/h9H,5-8H2,1-4H3,(H,26,28)
• InChIKey: JPGSZEHNPWPSMM-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.78
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-bromo-8-chloro-6-fluoro-4-methoxy-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,4'-piperidine]-1'-carboxylate?

The IUPAC name of tert-butyl 7-bromo-8-chloro-6-fluoro-4-methoxy-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,4'-piperidine]-1'-carboxylate (CID 156809188) is tert-butyl 7-bromo-8-chloro-6-fluoro-4-methoxy-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,4'-piperidine]-1'-carboxylate.

What is the SMILES notation for tert-butyl 7-bromo-8-chloro-6-fluoro-4-methoxy-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,4'-piperidine]-1'-carboxylate?

The canonical SMILES for tert-butyl 7-bromo-8-chloro-6-fluoro-4-methoxy-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,4'-piperidine]-1'-carboxylate is COc1nc2c(F)c(Br)c(Cl)cc2c2c1NC(=O)C21CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 7-bromo-8-chloro-6-fluoro-4-methoxy-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,4'-piperidine]-1'-carboxylate?

The InChIKey is JPGSZEHNPWPSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrClFN3O4/c1-20(2,3)31-19(29)27-7-5-21(6-8-27)12-10-9-11(23)13(22)14(24)15(10)25-17(30-4)16(12)26-18(21)28/h9H,5-8H2,1-4H3,(H,26,28).

What are the key properties of tert-butyl 7-bromo-8-chloro-6-fluoro-4-methoxy-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,4'-piperidine]-1'-carboxylate?

tert-butyl 7-bromo-8-chloro-6-fluoro-4-methoxy-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,4'-piperidine]-1'-carboxylate has a molecular weight of 514.78 g/mol, XLogP of 5.02, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-bromo-8-chloro-6-fluoro-4-methoxy-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 156809188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).