3-(2-amino-6-bromo-5-fluorobenzimidazol-1-yl)-1-methylpiperidine-2,6-dione

C13H12BrFN4O2 — CID 116738405

IUPAC3-(2-amino-6-bromo-5-fluorobenzimidazol-1-yl)-1-methylpiperidine-2,6-dione
SMILESCN1C(=O)CCC(n2c(N)nc3cc(F)c(Br)cc32)C1=O
InChIInChI=1S/C13H12BrFN4O2/c1-18-11(20)3-2-9(12(18)21)19-10-4-6(14)7(15)5-8(10)17-13(19)16/h4-5,9H,2-3H2,1H3,(H2,16,17)
InChIKeyXCYADMMGWIGRJQ-UHFFFAOYSA-N
MW355.17 g/mol
LogP1.84
Rot. Bonds1

About 3-(2-amino-6-bromo-5-fluorobenzimidazol-1-yl)-1-methylpiperidine-2,6-dione

3-(2-amino-6-bromo-5-fluorobenzimidazol-1-yl)-1-methylpiperidine-2,6-dione (PubChem CID 116738405) has the molecular formula C13H12BrFN4O2 and a molecular weight of 355.17 g/mol. Its IUPAC name is 3-(2-amino-6-bromo-5-fluorobenzimidazol-1-yl)-1-methylpiperidine-2,6-dione.

Molecular Properties

Compound Name3-(2-amino-6-bromo-5-fluorobenzimidazol-1-yl)-1-methylpiperidine-2,6-dione
PubChem CID116738405
Molecular FormulaC13H12BrFN4O2
Molecular Weight355.17 g/mol
Exact Mass354.01
IUPAC Name3-(2-amino-6-bromo-5-fluorobenzimidazol-1-yl)-1-methylpiperidine-2,6-dione
SMILESCN1C(=O)CCC(n2c(N)nc3cc(F)c(Br)cc32)C1=O
InChIInChI=1S/C13H12BrFN4O2/c1-18-11(20)3-2-9(12(18)21)19-10-4-6(14)7(15)5-8(10)17-13(19)16/h4-5,9H,2-3H2,1H3,(H2,16,17)
InChIKeyXCYADMMGWIGRJQ-UHFFFAOYSA-N
XLogP1.84
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.17
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(2-amino-6-bromo-5-fluorobenzimidazol-1-yl)-1-methylpiperidine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-6-bromo-5-fluorobenzimidazol-1-yl)-1-methylpiperidine-2,6-dione?
The IUPAC name of 3-(2-amino-6-bromo-5-fluorobenzimidazol-1-yl)-1-methylpiperidine-2,6-dione (CID 116738405) is 3-(2-amino-6-bromo-5-fluorobenzimidazol-1-yl)-1-methylpiperidine-2,6-dione.
What is the SMILES notation for 3-(2-amino-6-bromo-5-fluorobenzimidazol-1-yl)-1-methylpiperidine-2,6-dione?
The canonical SMILES for 3-(2-amino-6-bromo-5-fluorobenzimidazol-1-yl)-1-methylpiperidine-2,6-dione is CN1C(=O)CCC(n2c(N)nc3cc(F)c(Br)cc32)C1=O.
What is the InChIKey of 3-(2-amino-6-bromo-5-fluorobenzimidazol-1-yl)-1-methylpiperidine-2,6-dione?
The InChIKey is XCYADMMGWIGRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN4O2/c1-18-11(20)3-2-9(12(18)21)19-10-4-6(14)7(15)5-8(10)17-13(19)16/h4-5,9H,2-3H2,1H3,(H2,16,17).
What are the key properties of 3-(2-amino-6-bromo-5-fluorobenzimidazol-1-yl)-1-methylpiperidine-2,6-dione?
3-(2-amino-6-bromo-5-fluorobenzimidazol-1-yl)-1-methylpiperidine-2,6-dione has a molecular weight of 355.17 g/mol, XLogP of 1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-6-bromo-5-fluorobenzimidazol-1-yl)-1-methylpiperidine-2,6-dione is sourced from PubChem (CID 116738405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).