2'-[(4-bromo-2-fluorophenyl)methyl]spiro[azetidine-4,4'-isoquinoline]-1',2,3'-trione

C18H12BrFN2O3 — CID 10408851

IUPAC2'-[(4-bromo-2-fluorophenyl)methyl]spiro[azetidine-4,4'-isoquinoline]-1',2,3'-trione
SMILESO=C1CC2(N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1ccccc12
InChIInChI=1S/C18H12BrFN2O3/c19-11-6-5-10(14(20)7-11)9-22-16(24)12-3-1-2-4-13(12)18(17(22)25)8-15(23)21-18/h1-7H,8-9H2,(H,21,23)
InChIKeyIEJJKDDDJOGFPG-UHFFFAOYSA-N
MW403.21 g/mol
LogP2.49
Rot. Bonds2

About 2'-[(4-bromo-2-fluorophenyl)methyl]spiro[azetidine-4,4'-isoquinoline]-1',2,3'-trione

2'-[(4-bromo-2-fluorophenyl)methyl]spiro[azetidine-4,4'-isoquinoline]-1',2,3'-trione (PubChem CID 10408851) has the molecular formula C18H12BrFN2O3 and a molecular weight of 403.21 g/mol. Its IUPAC name is 2'-[(4-bromo-2-fluorophenyl)methyl]spiro[azetidine-4,4'-isoquinoline]-1',2,3'-trione.

Molecular Properties

Compound Name2'-[(4-bromo-2-fluorophenyl)methyl]spiro[azetidine-4,4'-isoquinoline]-1',2,3'-trione
PubChem CID10408851
Molecular FormulaC18H12BrFN2O3
Molecular Weight403.21 g/mol
Exact Mass402.00
IUPAC Name2'-[(4-bromo-2-fluorophenyl)methyl]spiro[azetidine-4,4'-isoquinoline]-1',2,3'-trione
SMILESO=C1CC2(N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1ccccc12
InChIInChI=1S/C18H12BrFN2O3/c19-11-6-5-10(14(20)7-11)9-22-16(24)12-3-1-2-4-13(12)18(17(22)25)8-15(23)21-18/h1-7H,8-9H2,(H,21,23)
InChIKeyIEJJKDDDJOGFPG-UHFFFAOYSA-N
XLogP2.49
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.21
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2'-[(4-bromo-2-fluorophenyl)methyl]spiro[azetidine-4,4'-isoquinoline]-1',2,3'-trione?
The IUPAC name of 2'-[(4-bromo-2-fluorophenyl)methyl]spiro[azetidine-4,4'-isoquinoline]-1',2,3'-trione (CID 10408851) is 2'-[(4-bromo-2-fluorophenyl)methyl]spiro[azetidine-4,4'-isoquinoline]-1',2,3'-trione.
What is the SMILES notation for 2'-[(4-bromo-2-fluorophenyl)methyl]spiro[azetidine-4,4'-isoquinoline]-1',2,3'-trione?
The canonical SMILES for 2'-[(4-bromo-2-fluorophenyl)methyl]spiro[azetidine-4,4'-isoquinoline]-1',2,3'-trione is O=C1CC2(N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1ccccc12.
What is the InChIKey of 2'-[(4-bromo-2-fluorophenyl)methyl]spiro[azetidine-4,4'-isoquinoline]-1',2,3'-trione?
The InChIKey is IEJJKDDDJOGFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrFN2O3/c19-11-6-5-10(14(20)7-11)9-22-16(24)12-3-1-2-4-13(12)18(17(22)25)8-15(23)21-18/h1-7H,8-9H2,(H,21,23).
What are the key properties of 2'-[(4-bromo-2-fluorophenyl)methyl]spiro[azetidine-4,4'-isoquinoline]-1',2,3'-trione?
2'-[(4-bromo-2-fluorophenyl)methyl]spiro[azetidine-4,4'-isoquinoline]-1',2,3'-trione has a molecular weight of 403.21 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-[(4-bromo-2-fluorophenyl)methyl]spiro[azetidine-4,4'-isoquinoline]-1',2,3'-trione is sourced from PubChem (CID 10408851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).