8-bromo-9-chloro-7-fluoro-1-prop-2-enoylspiro[4H-pyrazino[2,3-c]quinoline-2,3'-pyrrolidine]-3-one

C17H13BrClFN4O2 — CID 166667156

IUPAC8-bromo-9-chloro-7-fluoro-1-prop-2-enoylspiro[4H-pyrazino[2,3-c]quinoline-2,3'-pyrrolidine]-3-one
SMILESC=CC(=O)N1c2c(cnc3c(F)c(Br)c(Cl)cc23)NC(=O)C12CCNC2
InChIInChI=1S/C17H13BrClFN4O2/c1-2-11(25)24-15-8-5-9(19)12(18)13(20)14(8)22-6-10(15)23-16(26)17(24)3-4-21-7-17/h2,5-6,21H,1,3-4,7H2,(H,23,26)
InChIKeyLDRBHSHUHZVBGN-UHFFFAOYSA-N
MW439.67 g/mol
LogP2.99
Rot. Bonds1

About 8-bromo-9-chloro-7-fluoro-1-prop-2-enoylspiro[4H-pyrazino[2,3-c]quinoline-2,3'-pyrrolidine]-3-one

8-bromo-9-chloro-7-fluoro-1-prop-2-enoylspiro[4H-pyrazino[2,3-c]quinoline-2,3'-pyrrolidine]-3-one (PubChem CID 166667156) has the molecular formula C17H13BrClFN4O2 and a molecular weight of 439.67 g/mol. Its IUPAC name is 8-bromo-9-chloro-7-fluoro-1-prop-2-enoylspiro[4H-pyrazino[2,3-c]quinoline-2,3'-pyrrolidine]-3-one.

Molecular Properties

Compound Name8-bromo-9-chloro-7-fluoro-1-prop-2-enoylspiro[4H-pyrazino[2,3-c]quinoline-2,3'-pyrrolidine]-3-one
PubChem CID166667156
Molecular FormulaC17H13BrClFN4O2
Molecular Weight439.67 g/mol
Exact Mass437.99
IUPAC Name8-bromo-9-chloro-7-fluoro-1-prop-2-enoylspiro[4H-pyrazino[2,3-c]quinoline-2,3'-pyrrolidine]-3-one
SMILESC=CC(=O)N1c2c(cnc3c(F)c(Br)c(Cl)cc23)NC(=O)C12CCNC2
InChIInChI=1S/C17H13BrClFN4O2/c1-2-11(25)24-15-8-5-9(19)12(18)13(20)14(8)22-6-10(15)23-16(26)17(24)3-4-21-7-17/h2,5-6,21H,1,3-4,7H2,(H,23,26)
InChIKeyLDRBHSHUHZVBGN-UHFFFAOYSA-N
XLogP2.99
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.67
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-1-prop-2-enoylspiro[4H-pyrazino[2,3-c]quinoline-2,3'-pyrrolidine]-3-one?
The IUPAC name of 8-bromo-9-chloro-7-fluoro-1-prop-2-enoylspiro[4H-pyrazino[2,3-c]quinoline-2,3'-pyrrolidine]-3-one (CID 166667156) is 8-bromo-9-chloro-7-fluoro-1-prop-2-enoylspiro[4H-pyrazino[2,3-c]quinoline-2,3'-pyrrolidine]-3-one.
What is the SMILES notation for 8-bromo-9-chloro-7-fluoro-1-prop-2-enoylspiro[4H-pyrazino[2,3-c]quinoline-2,3'-pyrrolidine]-3-one?
The canonical SMILES for 8-bromo-9-chloro-7-fluoro-1-prop-2-enoylspiro[4H-pyrazino[2,3-c]quinoline-2,3'-pyrrolidine]-3-one is C=CC(=O)N1c2c(cnc3c(F)c(Br)c(Cl)cc23)NC(=O)C12CCNC2.
What is the InChIKey of 8-bromo-9-chloro-7-fluoro-1-prop-2-enoylspiro[4H-pyrazino[2,3-c]quinoline-2,3'-pyrrolidine]-3-one?
The InChIKey is LDRBHSHUHZVBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrClFN4O2/c1-2-11(25)24-15-8-5-9(19)12(18)13(20)14(8)22-6-10(15)23-16(26)17(24)3-4-21-7-17/h2,5-6,21H,1,3-4,7H2,(H,23,26).
What are the key properties of 8-bromo-9-chloro-7-fluoro-1-prop-2-enoylspiro[4H-pyrazino[2,3-c]quinoline-2,3'-pyrrolidine]-3-one?
8-bromo-9-chloro-7-fluoro-1-prop-2-enoylspiro[4H-pyrazino[2,3-c]quinoline-2,3'-pyrrolidine]-3-one has a molecular weight of 439.67 g/mol, XLogP of 2.99, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-9-chloro-7-fluoro-1-prop-2-enoylspiro[4H-pyrazino[2,3-c]quinoline-2,3'-pyrrolidine]-3-one is sourced from PubChem (CID 166667156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).