tert-butyl 8-bromo-9-chloro-7-fluoro-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-oxospiro[1,4-dihydropyrazino[2,3-c]quinoline-2,3'-azetidine]-1'-carboxylate

C24H28BrClFN5O4 — CID 162141401

About tert-butyl 8-bromo-9-chloro-7-fluoro-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-oxospiro[1,4-dihydropyrazino[2,3-c]quinoline-2,3'-azetidine]-1'-carboxylate

tert-butyl 8-bromo-9-chloro-7-fluoro-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-oxospiro[1,4-dihydropyrazino[2,3-c]quinoline-2,3'-azetidine]-1'-carboxylate (PubChem CID 162141401) has the molecular formula C24H28BrClFN5O4 and a molecular weight of 584.87 g/mol. Its IUPAC name is tert-butyl 8-bromo-9-chloro-7-fluoro-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-oxospiro[1,4-dihydropyrazino[2,3-c]quinoline-2,3'-azetidine]-1'-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 8-bromo-9-chloro-7-fluoro-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-oxospiro[1,4-dihydropyrazino[2,3-c]quinoline-2,3'-azetidine]-1'-carboxylate
• PubChem CID: 162141401
• Molecular Formula: C24H28BrClFN5O4
• Molecular Weight: 584.87 g/mol
• Exact Mass: 583.10
• IUPAC Name: tert-butyl 8-bromo-9-chloro-7-fluoro-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-oxospiro[1,4-dihydropyrazino[2,3-c]quinoline-2,3'-azetidine]-1'-carboxylate
• SMILES: CN1CCC[C@H]1COc1nc2c(F)c(Br)c(Cl)cc2c2c1NC(=O)C1(CN(C(=O)OC(C)(C)C)C1)N2
• InChI: InChI=1S/C24H28BrClFN5O4/c1-23(2,3)36-22(34)32-10-24(11-32)21(33)29-19-18(30-24)13-8-14(26)15(25)16(27)17(13)28-20(19)35-9-12-6-5-7-31(12)4/h8,12,30H,5-7,9-11H2,1-4H3,(H,29,33)/t12-/m0/s1
• InChIKey: ZJYYKPONDAGZID-LBPRGKRZSA-N
• XLogP: 4.62
• TPSA: 96.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.87
LogP ≤ 5	4.62
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-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-oxospiro[1,4-dihydropyrazino[2,3-c]quinoline-2,3'-azetidine]-1'-carboxylate?

The IUPAC name of tert-butyl 8-bromo-9-chloro-7-fluoro-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-oxospiro[1,4-dihydropyrazino[2,3-c]quinoline-2,3'-azetidine]-1'-carboxylate (CID 162141401) is tert-butyl 8-bromo-9-chloro-7-fluoro-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-oxospiro[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-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-oxospiro[1,4-dihydropyrazino[2,3-c]quinoline-2,3'-azetidine]-1'-carboxylate?

The canonical SMILES for tert-butyl 8-bromo-9-chloro-7-fluoro-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-oxospiro[1,4-dihydropyrazino[2,3-c]quinoline-2,3'-azetidine]-1'-carboxylate is CN1CCC[C@H]1COc1nc2c(F)c(Br)c(Cl)cc2c2c1NC(=O)C1(CN(C(=O)OC(C)(C)C)C1)N2.

What is the InChIKey of tert-butyl 8-bromo-9-chloro-7-fluoro-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-oxospiro[1,4-dihydropyrazino[2,3-c]quinoline-2,3'-azetidine]-1'-carboxylate?

The InChIKey is ZJYYKPONDAGZID-LBPRGKRZSA-N. The full InChI is InChI=1S/C24H28BrClFN5O4/c1-23(2,3)36-22(34)32-10-24(11-32)21(33)29-19-18(30-24)13-8-14(26)15(25)16(27)17(13)28-20(19)35-9-12-6-5-7-31(12)4/h8,12,30H,5-7,9-11H2,1-4H3,(H,29,33)/t12-/m0/s1.

What are the key properties of tert-butyl 8-bromo-9-chloro-7-fluoro-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-oxospiro[1,4-dihydropyrazino[2,3-c]quinoline-2,3'-azetidine]-1'-carboxylate?

tert-butyl 8-bromo-9-chloro-7-fluoro-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-oxospiro[1,4-dihydropyrazino[2,3-c]quinoline-2,3'-azetidine]-1'-carboxylate has a molecular weight of 584.87 g/mol, XLogP of 4.62, 3 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-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-oxospiro[1,4-dihydropyrazino[2,3-c]quinoline-2,3'-azetidine]-1'-carboxylate is sourced from PubChem (CID 162141401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).