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

C25H28BrClFN5O3 — CID 162457689

IUPAC8-bromo-9-chloro-7-fluoro-5-(2-piperidin-1-ylethoxy)-1'-prop-2-enoylspiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-3-one
SMILESC=CC(=O)N1CCC2(CC1)Nc1c(c(OCCN3CCCCC3)nc3c(F)c(Br)c(Cl)cc13)NC2=O
InChIInChI=1S/C25H28BrClFN5O3/c1-2-17(34)33-10-6-25(7-11-33)24(35)30-22-21(31-25)15-14-16(27)18(26)19(28)20(15)29-23(22)36-13-12-32-8-4-3-5-9-32/h2,14,31H,1,3-13H2,(H,30,35)
InChIKeySLUPXFNSDWOVEJ-UHFFFAOYSA-N
MW580.89 g/mol
LogP4.57
Rot. Bonds5

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

8-bromo-9-chloro-7-fluoro-5-(2-piperidin-1-ylethoxy)-1'-prop-2-enoylspiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-3-one (PubChem CID 162457689) has the molecular formula C25H28BrClFN5O3 and a molecular weight of 580.89 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-2,4'-piperidine]-3-one.

Molecular Properties

Compound Name8-bromo-9-chloro-7-fluoro-5-(2-piperidin-1-ylethoxy)-1'-prop-2-enoylspiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-3-one
PubChem CID162457689
Molecular FormulaC25H28BrClFN5O3
Molecular Weight580.89 g/mol
Exact Mass579.10
IUPAC Name8-bromo-9-chloro-7-fluoro-5-(2-piperidin-1-ylethoxy)-1'-prop-2-enoylspiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-3-one
SMILESC=CC(=O)N1CCC2(CC1)Nc1c(c(OCCN3CCCCC3)nc3c(F)c(Br)c(Cl)cc13)NC2=O
InChIInChI=1S/C25H28BrClFN5O3/c1-2-17(34)33-10-6-25(7-11-33)24(35)30-22-21(31-25)15-14-16(27)18(26)19(28)20(15)29-23(22)36-13-12-32-8-4-3-5-9-32/h2,14,31H,1,3-13H2,(H,30,35)
InChIKeySLUPXFNSDWOVEJ-UHFFFAOYSA-N
XLogP4.57
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.89
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-2,4'-piperidine]-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-2,4'-piperidine]-3-one (CID 162457689) is 8-bromo-9-chloro-7-fluoro-5-(2-piperidin-1-ylethoxy)-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-(2-piperidin-1-ylethoxy)-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-(2-piperidin-1-ylethoxy)-1'-prop-2-enoylspiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-3-one is C=CC(=O)N1CCC2(CC1)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-2,4'-piperidine]-3-one?
The InChIKey is SLUPXFNSDWOVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrClFN5O3/c1-2-17(34)33-10-6-25(7-11-33)24(35)30-22-21(31-25)15-14-16(27)18(26)19(28)20(15)29-23(22)36-13-12-32-8-4-3-5-9-32/h2,14,31H,1,3-13H2,(H,30,35).
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-2,4'-piperidine]-3-one?
8-bromo-9-chloro-7-fluoro-5-(2-piperidin-1-ylethoxy)-1'-prop-2-enoylspiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-3-one has a molecular weight of 580.89 g/mol, XLogP of 4.57, 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-2,4'-piperidine]-3-one is sourced from PubChem (CID 162457689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).