tert-butyl 7-bromo-6-fluoro-8-iodo-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[2,3-dihydropyrrolo[2,3-c]quinoline-1,3'-piperidine]-1'-carboxylate

C26H31BrFIN4O4 — CID 166667147

About tert-butyl 7-bromo-6-fluoro-8-iodo-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[2,3-dihydropyrrolo[2,3-c]quinoline-1,3'-piperidine]-1'-carboxylate

tert-butyl 7-bromo-6-fluoro-8-iodo-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[2,3-dihydropyrrolo[2,3-c]quinoline-1,3'-piperidine]-1'-carboxylate (PubChem CID 166667147) has the molecular formula C26H31BrFIN4O4 and a molecular weight of 689.36 g/mol. Its IUPAC name is tert-butyl 7-bromo-6-fluoro-8-iodo-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[2,3-dihydropyrrolo[2,3-c]quinoline-1,3'-piperidine]-1'-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-bromo-6-fluoro-8-iodo-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[2,3-dihydropyrrolo[2,3-c]quinoline-1,3'-piperidine]-1'-carboxylate
• PubChem CID: 166667147
• Molecular Formula: C26H31BrFIN4O4
• Molecular Weight: 689.36 g/mol
• Exact Mass: 688.06
• IUPAC Name: tert-butyl 7-bromo-6-fluoro-8-iodo-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[2,3-dihydropyrrolo[2,3-c]quinoline-1,3'-piperidine]-1'-carboxylate
• SMILES: CN1CCC[C@H]1COc1nc2c(F)c(Br)c(I)cc2c2c1NCC21CCCN(C(=O)OC(C)(C)C)C1=O
• InChI: InChI=1S/C26H31BrFIN4O4/c1-25(2,3)37-24(35)33-10-6-8-26(23(33)34)13-30-21-17(26)15-11-16(29)18(27)19(28)20(15)31-22(21)36-12-14-7-5-9-32(14)4/h11,14,30H,5-10,12-13H2,1-4H3/t14-,26?/m0/s1
• InChIKey: XFDFWTXVQJPFOR-BAHZEXJQSA-N
• XLogP: 5.43
• TPSA: 84.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.36
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-bromo-6-fluoro-8-iodo-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[2,3-dihydropyrrolo[2,3-c]quinoline-1,3'-piperidine]-1'-carboxylate?

The IUPAC name of tert-butyl 7-bromo-6-fluoro-8-iodo-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[2,3-dihydropyrrolo[2,3-c]quinoline-1,3'-piperidine]-1'-carboxylate (CID 166667147) is tert-butyl 7-bromo-6-fluoro-8-iodo-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[2,3-dihydropyrrolo[2,3-c]quinoline-1,3'-piperidine]-1'-carboxylate.

What is the SMILES notation for tert-butyl 7-bromo-6-fluoro-8-iodo-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[2,3-dihydropyrrolo[2,3-c]quinoline-1,3'-piperidine]-1'-carboxylate?

The canonical SMILES for tert-butyl 7-bromo-6-fluoro-8-iodo-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[2,3-dihydropyrrolo[2,3-c]quinoline-1,3'-piperidine]-1'-carboxylate is CN1CCC[C@H]1COc1nc2c(F)c(Br)c(I)cc2c2c1NCC21CCCN(C(=O)OC(C)(C)C)C1=O.

What is the InChIKey of tert-butyl 7-bromo-6-fluoro-8-iodo-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[2,3-dihydropyrrolo[2,3-c]quinoline-1,3'-piperidine]-1'-carboxylate?

The InChIKey is XFDFWTXVQJPFOR-BAHZEXJQSA-N. The full InChI is InChI=1S/C26H31BrFIN4O4/c1-25(2,3)37-24(35)33-10-6-8-26(23(33)34)13-30-21-17(26)15-11-16(29)18(27)19(28)20(15)31-22(21)36-12-14-7-5-9-32(14)4/h11,14,30H,5-10,12-13H2,1-4H3/t14-,26?/m0/s1.

What are the key properties of tert-butyl 7-bromo-6-fluoro-8-iodo-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[2,3-dihydropyrrolo[2,3-c]quinoline-1,3'-piperidine]-1'-carboxylate?

tert-butyl 7-bromo-6-fluoro-8-iodo-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[2,3-dihydropyrrolo[2,3-c]quinoline-1,3'-piperidine]-1'-carboxylate has a molecular weight of 689.36 g/mol, XLogP of 5.43, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-bromo-6-fluoro-8-iodo-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[2,3-dihydropyrrolo[2,3-c]quinoline-1,3'-piperidine]-1'-carboxylate is sourced from PubChem (CID 166667147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).