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

C22H22BrClFN5O3 — CID 161361869

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-2,3'-azetidine]-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-2,3'-azetidine]-3-one (PubChem CID 161361869) has the molecular formula C22H22BrClFN5O3 and a molecular weight of 538.81 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-2,3'-azetidine]-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-2,3'-azetidine]-3-one
• PubChem CID: 161361869
• Molecular Formula: C22H22BrClFN5O3
• Molecular Weight: 538.81 g/mol
• Exact Mass: 537.06
• 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-2,3'-azetidine]-3-one
• SMILES: C=CC(=O)N1CC2(C1)Nc1c(c(OC[C@@H]3CCCN3C)nc3c(F)c(Br)c(Cl)cc13)NC2=O
• InChI: InChI=1S/C22H22BrClFN5O3/c1-3-14(31)30-9-22(10-30)21(32)27-19-18(28-22)12-7-13(24)15(23)16(25)17(12)26-20(19)33-8-11-5-4-6-29(11)2/h3,7,11,28H,1,4-6,8-10H2,2H3,(H,27,32)/t11-/m0/s1
• InChIKey: VPHBSIGUEJZMSW-NSHDSACASA-N
• XLogP: 3.39
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.81
LogP ≤ 5	3.39
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-2,3'-azetidine]-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-2,3'-azetidine]-3-one (CID 161361869) 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-2,3'-azetidine]-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-2,3'-azetidine]-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-2,3'-azetidine]-3-one is C=CC(=O)N1CC2(C1)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-2,3'-azetidine]-3-one?

The InChIKey is VPHBSIGUEJZMSW-NSHDSACASA-N. The full InChI is InChI=1S/C22H22BrClFN5O3/c1-3-14(31)30-9-22(10-30)21(32)27-19-18(28-22)12-7-13(24)15(23)16(25)17(12)26-20(19)33-8-11-5-4-6-29(11)2/h3,7,11,28H,1,4-6,8-10H2,2H3,(H,27,32)/t11-/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-2,3'-azetidine]-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-2,3'-azetidine]-3-one has a molecular weight of 538.81 g/mol, XLogP of 3.39, 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-2,3'-azetidine]-3-one is sourced from PubChem (CID 161361869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).