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

C23H24BrClFN5O3 — CID 160521508

About 8-bromo-9-chloro-7-fluoro-5-(2-piperidin-1-ylethoxy)-1'-prop-2-enoylspiro[1,4-dihydropyrazino[2,3-c]quinoline-2,3'-azetidine]-3-one

8-bromo-9-chloro-7-fluoro-5-(2-piperidin-1-ylethoxy)-1'-prop-2-enoylspiro[1,4-dihydropyrazino[2,3-c]quinoline-2,3'-azetidine]-3-one (PubChem CID 160521508) has the molecular formula C23H24BrClFN5O3 and a molecular weight of 552.83 g/mol. Its IUPAC name is 8-bromo-9-chloro-7-fluoro-5-(2-piperidin-1-ylethoxy)-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-(2-piperidin-1-ylethoxy)-1'-prop-2-enoylspiro[1,4-dihydropyrazino[2,3-c]quinoline-2,3'-azetidine]-3-one
• PubChem CID: 160521508
• Molecular Formula: C23H24BrClFN5O3
• Molecular Weight: 552.83 g/mol
• Exact Mass: 551.07
• IUPAC Name: 8-bromo-9-chloro-7-fluoro-5-(2-piperidin-1-ylethoxy)-1'-prop-2-enoylspiro[1,4-dihydropyrazino[2,3-c]quinoline-2,3'-azetidine]-3-one
• SMILES: C=CC(=O)N1CC2(C1)Nc1c(c(OCCN3CCCCC3)nc3c(F)c(Br)c(Cl)cc13)NC2=O
• InChI: InChI=1S/C23H24BrClFN5O3/c1-2-15(32)31-11-23(12-31)22(33)28-20-19(29-23)13-10-14(25)16(24)17(26)18(13)27-21(20)34-9-8-30-6-4-3-5-7-30/h2,10,29H,1,3-9,11-12H2,(H,28,33)
• InChIKey: QUIIAYGYCCGHSM-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.83
LogP ≤ 5	3.79
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-(2-piperidin-1-ylethoxy)-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-(2-piperidin-1-ylethoxy)-1'-prop-2-enoylspiro[1,4-dihydropyrazino[2,3-c]quinoline-2,3'-azetidine]-3-one (CID 160521508) is 8-bromo-9-chloro-7-fluoro-5-(2-piperidin-1-ylethoxy)-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-(2-piperidin-1-ylethoxy)-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-(2-piperidin-1-ylethoxy)-1'-prop-2-enoylspiro[1,4-dihydropyrazino[2,3-c]quinoline-2,3'-azetidine]-3-one is C=CC(=O)N1CC2(C1)Nc1c(c(OCCN3CCCCC3)nc3c(F)c(Br)c(Cl)cc13)NC2=O.

What is the InChIKey of 8-bromo-9-chloro-7-fluoro-5-(2-piperidin-1-ylethoxy)-1'-prop-2-enoylspiro[1,4-dihydropyrazino[2,3-c]quinoline-2,3'-azetidine]-3-one?

The InChIKey is QUIIAYGYCCGHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrClFN5O3/c1-2-15(32)31-11-23(12-31)22(33)28-20-19(29-23)13-10-14(25)16(24)17(26)18(13)27-21(20)34-9-8-30-6-4-3-5-7-30/h2,10,29H,1,3-9,11-12H2,(H,28,33).

What are the key properties of 8-bromo-9-chloro-7-fluoro-5-(2-piperidin-1-ylethoxy)-1'-prop-2-enoylspiro[1,4-dihydropyrazino[2,3-c]quinoline-2,3'-azetidine]-3-one?

8-bromo-9-chloro-7-fluoro-5-(2-piperidin-1-ylethoxy)-1'-prop-2-enoylspiro[1,4-dihydropyrazino[2,3-c]quinoline-2,3'-azetidine]-3-one has a molecular weight of 552.83 g/mol, XLogP of 3.79, 5 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-(2-piperidin-1-ylethoxy)-1'-prop-2-enoylspiro[1,4-dihydropyrazino[2,3-c]quinoline-2,3'-azetidine]-3-one is sourced from PubChem (CID 160521508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).