2'-[(4-bromophenyl)methyl]spiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone

C17H12BrN3O4 — CID 10763607

IUPAC2'-[(4-bromophenyl)methyl]spiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone
SMILESO=C1CC2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1)C(=O)c1cccn12
InChIInChI=1S/C17H12BrN3O4/c18-11-5-3-10(4-6-11)9-20-14(23)12-2-1-7-21(12)17(16(20)25)8-13(22)19-15(17)24/h1-7H,8-9H2,(H,19,22,24)
InChIKeyWHPXDPMKXKWUSR-UHFFFAOYSA-N
MW402.20 g/mol
LogP1.17
Rot. Bonds2

About 2'-[(4-bromophenyl)methyl]spiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone

2'-[(4-bromophenyl)methyl]spiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone (PubChem CID 10763607) has the molecular formula C17H12BrN3O4 and a molecular weight of 402.20 g/mol. Its IUPAC name is 2'-[(4-bromophenyl)methyl]spiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone.

Molecular Properties

Compound Name2'-[(4-bromophenyl)methyl]spiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone
PubChem CID10763607
Molecular FormulaC17H12BrN3O4
Molecular Weight402.20 g/mol
Exact Mass401.00
IUPAC Name2'-[(4-bromophenyl)methyl]spiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone
SMILESO=C1CC2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1)C(=O)c1cccn12
InChIInChI=1S/C17H12BrN3O4/c18-11-5-3-10(4-6-11)9-20-14(23)12-2-1-7-21(12)17(16(20)25)8-13(22)19-15(17)24/h1-7H,8-9H2,(H,19,22,24)
InChIKeyWHPXDPMKXKWUSR-UHFFFAOYSA-N
XLogP1.17
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.20
LogP ≤ 51.17
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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Frequently Asked Questions

What is the IUPAC name of 2'-[(4-bromophenyl)methyl]spiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone?
The IUPAC name of 2'-[(4-bromophenyl)methyl]spiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone (CID 10763607) is 2'-[(4-bromophenyl)methyl]spiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone.
What is the SMILES notation for 2'-[(4-bromophenyl)methyl]spiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone?
The canonical SMILES for 2'-[(4-bromophenyl)methyl]spiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone is O=C1CC2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1)C(=O)c1cccn12.
What is the InChIKey of 2'-[(4-bromophenyl)methyl]spiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone?
The InChIKey is WHPXDPMKXKWUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN3O4/c18-11-5-3-10(4-6-11)9-20-14(23)12-2-1-7-21(12)17(16(20)25)8-13(22)19-15(17)24/h1-7H,8-9H2,(H,19,22,24).
What are the key properties of 2'-[(4-bromophenyl)methyl]spiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone?
2'-[(4-bromophenyl)methyl]spiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone has a molecular weight of 402.20 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-[(4-bromophenyl)methyl]spiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone is sourced from PubChem (CID 10763607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).