2'-[(4-bromo-2-fluorophenyl)methyl]-7'-chlorospiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone

C17H10BrClFN3O4 — CID 10718548

IUPAC2'-[(4-bromo-2-fluorophenyl)methyl]-7'-chlorospiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone
SMILESO=C1CC2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1cc(Cl)cn12
InChIInChI=1S/C17H10BrClFN3O4/c18-9-2-1-8(11(20)3-9)6-22-14(25)12-4-10(19)7-23(12)17(16(22)27)5-13(24)21-15(17)26/h1-4,7H,5-6H2,(H,21,24,26)
InChIKeyRQBSBAWUPNEWKX-UHFFFAOYSA-N
MW454.64 g/mol
LogP1.97
Rot. Bonds2

About 2'-[(4-bromo-2-fluorophenyl)methyl]-7'-chlorospiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone

2'-[(4-bromo-2-fluorophenyl)methyl]-7'-chlorospiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone (PubChem CID 10718548) has the molecular formula C17H10BrClFN3O4 and a molecular weight of 454.64 g/mol. Its IUPAC name is 2'-[(4-bromo-2-fluorophenyl)methyl]-7'-chlorospiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone.

Molecular Properties

Compound Name2'-[(4-bromo-2-fluorophenyl)methyl]-7'-chlorospiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone
PubChem CID10718548
Molecular FormulaC17H10BrClFN3O4
Molecular Weight454.64 g/mol
Exact Mass452.95
IUPAC Name2'-[(4-bromo-2-fluorophenyl)methyl]-7'-chlorospiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone
SMILESO=C1CC2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1cc(Cl)cn12
InChIInChI=1S/C17H10BrClFN3O4/c18-9-2-1-8(11(20)3-9)6-22-14(25)12-4-10(19)7-23(12)17(16(22)27)5-13(24)21-15(17)26/h1-4,7H,5-6H2,(H,21,24,26)
InChIKeyRQBSBAWUPNEWKX-UHFFFAOYSA-N
XLogP1.97
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.64
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

Ranirestat
CID 153948
Spiro(pyrrolidine-3,4'(1'H)-pyrrolo(1,2-a)pyrazine)-1',2,3',5(2'H)-tetrone, 2'-((4-bromo-2-fluorophenyl)methyl)-
CID 9953887
2'-[(3,4-Dichlorophenyl)methyl]spiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone
CID 10500692
2'-Benzylspiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone
CID 10615876
2'-[(4-Bromophenyl)methyl]spiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone
CID 10763607
2'-[(2-Chlorophenyl)methyl]spiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone
CID 10784586
2'-[(4-Chloro-2-fluorophenyl)methyl]spiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone
CID 10809495
(3S)-2'-[(4-Bromo-2-fluorophenyl)methyl]spiro[pyrrolidine-3,4'-pyrrolo[1,2-A]pyrazine]-1',2,3',5-tetrone
CID 10047735
6'-Bromo-2'-[(4-bromo-2-fluorophenyl)methyl]spiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone
CID 10529362
2'-(2-Phenylethyl)spiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone
CID 10544901
2'-[(4-Fluorophenyl)methyl]spiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone
CID 10569194
2'-[(2-Fluorophenyl)methyl]spiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone
CID 10617180

Frequently Asked Questions

What is the IUPAC name of 2'-[(4-bromo-2-fluorophenyl)methyl]-7'-chlorospiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone?
The IUPAC name of 2'-[(4-bromo-2-fluorophenyl)methyl]-7'-chlorospiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone (CID 10718548) is 2'-[(4-bromo-2-fluorophenyl)methyl]-7'-chlorospiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone.
What is the SMILES notation for 2'-[(4-bromo-2-fluorophenyl)methyl]-7'-chlorospiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone?
The canonical SMILES for 2'-[(4-bromo-2-fluorophenyl)methyl]-7'-chlorospiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone is O=C1CC2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1cc(Cl)cn12.
What is the InChIKey of 2'-[(4-bromo-2-fluorophenyl)methyl]-7'-chlorospiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone?
The InChIKey is RQBSBAWUPNEWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrClFN3O4/c18-9-2-1-8(11(20)3-9)6-22-14(25)12-4-10(19)7-23(12)17(16(22)27)5-13(24)21-15(17)26/h1-4,7H,5-6H2,(H,21,24,26).
What are the key properties of 2'-[(4-bromo-2-fluorophenyl)methyl]-7'-chlorospiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone?
2'-[(4-bromo-2-fluorophenyl)methyl]-7'-chlorospiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone has a molecular weight of 454.64 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-[(4-bromo-2-fluorophenyl)methyl]-7'-chlorospiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone is sourced from PubChem (CID 10718548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).