8-bromo-9-chloro-7-fluoro-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1'-prop-2-enoylspiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-3-one

C24H26BrClFN5O3 — CID 157106966

About 8-bromo-9-chloro-7-fluoro-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1'-prop-2-enoylspiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-3-one

8-bromo-9-chloro-7-fluoro-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1'-prop-2-enoylspiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-3-one (PubChem CID 157106966) has the molecular formula C24H26BrClFN5O3 and a molecular weight of 566.86 g/mol. Its IUPAC name is 8-bromo-9-chloro-7-fluoro-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1'-prop-2-enoylspiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-3-one.

Molecular Properties

• Compound Name: 8-bromo-9-chloro-7-fluoro-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1'-prop-2-enoylspiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-3-one
• PubChem CID: 157106966
• Molecular Formula: C24H26BrClFN5O3
• Molecular Weight: 566.86 g/mol
• Exact Mass: 565.09
• IUPAC Name: 8-bromo-9-chloro-7-fluoro-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1'-prop-2-enoylspiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-3-one
• SMILES: C=CC(=O)N1CCC2(CC1)Nc1c(c(OC[C@@H]3CCCN3C)nc3c(F)c(Br)c(Cl)cc13)NC2=O
• InChI: InChI=1S/C24H26BrClFN5O3/c1-3-16(33)32-9-6-24(7-10-32)23(34)29-21-20(30-24)14-11-15(26)17(25)18(27)19(14)28-22(21)35-12-13-5-4-8-31(13)2/h3,11,13,30H,1,4-10,12H2,2H3,(H,29,34)/t13-/m0/s1
• InChIKey: AGKGWPAAIMHVCL-ZDUSSCGKSA-N
• XLogP: 4.17
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.86
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-bromo-9-chloro-7-fluoro-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1'-prop-2-enoylspiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-3-one?

The IUPAC name of 8-bromo-9-chloro-7-fluoro-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1'-prop-2-enoylspiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-3-one (CID 157106966) is 8-bromo-9-chloro-7-fluoro-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1'-prop-2-enoylspiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-3-one.

What is the SMILES notation for 8-bromo-9-chloro-7-fluoro-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1'-prop-2-enoylspiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-3-one?

The canonical SMILES for 8-bromo-9-chloro-7-fluoro-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1'-prop-2-enoylspiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-3-one is C=CC(=O)N1CCC2(CC1)Nc1c(c(OC[C@@H]3CCCN3C)nc3c(F)c(Br)c(Cl)cc13)NC2=O.

What is the InChIKey of 8-bromo-9-chloro-7-fluoro-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1'-prop-2-enoylspiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-3-one?

The InChIKey is AGKGWPAAIMHVCL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H26BrClFN5O3/c1-3-16(33)32-9-6-24(7-10-32)23(34)29-21-20(30-24)14-11-15(26)17(25)18(27)19(14)28-22(21)35-12-13-5-4-8-31(13)2/h3,11,13,30H,1,4-10,12H2,2H3,(H,29,34)/t13-/m0/s1.

What are the key properties of 8-bromo-9-chloro-7-fluoro-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1'-prop-2-enoylspiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-3-one?

8-bromo-9-chloro-7-fluoro-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1'-prop-2-enoylspiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-3-one has a molecular weight of 566.86 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-bromo-9-chloro-7-fluoro-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1'-prop-2-enoylspiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-3-one is sourced from PubChem (CID 157106966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).