3-[7-fluoro-3-methyl-2-oxo-5-(piperazin-1-ylmethyl)benzimidazol-1-yl]-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione

C24H36FN5O4Si — CID 176886395

IUPAC3-[7-fluoro-3-methyl-2-oxo-5-(piperazin-1-ylmethyl)benzimidazol-1-yl]-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)N(COCC[Si](C)(C)C)C2=O)c2c(F)cc(CN3CCNCC3)cc21
InChIInChI=1S/C24H36FN5O4Si/c1-27-20-14-17(15-28-9-7-26-8-10-28)13-18(25)22(20)30(24(27)33)19-5-6-21(31)29(23(19)32)16-34-11-12-35(2,3)4/h13-14,19,26H,5-12,15-16H2,1-4H3
InChIKeyVEQHEHKPIZNJGG-UHFFFAOYSA-N
MW505.67 g/mol
LogP1.89
Rot. Bonds8

About 3-[7-fluoro-3-methyl-2-oxo-5-(piperazin-1-ylmethyl)benzimidazol-1-yl]-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione

3-[7-fluoro-3-methyl-2-oxo-5-(piperazin-1-ylmethyl)benzimidazol-1-yl]-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione (PubChem CID 176886395) has the molecular formula C24H36FN5O4Si and a molecular weight of 505.67 g/mol. Its IUPAC name is 3-[7-fluoro-3-methyl-2-oxo-5-(piperazin-1-ylmethyl)benzimidazol-1-yl]-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-fluoro-3-methyl-2-oxo-5-(piperazin-1-ylmethyl)benzimidazol-1-yl]-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione
PubChem CID176886395
Molecular FormulaC24H36FN5O4Si
Molecular Weight505.67 g/mol
Exact Mass505.25
IUPAC Name3-[7-fluoro-3-methyl-2-oxo-5-(piperazin-1-ylmethyl)benzimidazol-1-yl]-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)N(COCC[Si](C)(C)C)C2=O)c2c(F)cc(CN3CCNCC3)cc21
InChIInChI=1S/C24H36FN5O4Si/c1-27-20-14-17(15-28-9-7-26-8-10-28)13-18(25)22(20)30(24(27)33)19-5-6-21(31)29(23(19)32)16-34-11-12-35(2,3)4/h13-14,19,26H,5-12,15-16H2,1-4H3
InChIKeyVEQHEHKPIZNJGG-UHFFFAOYSA-N
XLogP1.89
TPSA88.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.67
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[7-fluoro-3-methyl-2-oxo-5-(piperazin-1-ylmethyl)benzimidazol-1-yl]-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione?
The IUPAC name of 3-[7-fluoro-3-methyl-2-oxo-5-(piperazin-1-ylmethyl)benzimidazol-1-yl]-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione (CID 176886395) is 3-[7-fluoro-3-methyl-2-oxo-5-(piperazin-1-ylmethyl)benzimidazol-1-yl]-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione.
What is the SMILES notation for 3-[7-fluoro-3-methyl-2-oxo-5-(piperazin-1-ylmethyl)benzimidazol-1-yl]-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione?
The canonical SMILES for 3-[7-fluoro-3-methyl-2-oxo-5-(piperazin-1-ylmethyl)benzimidazol-1-yl]-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)N(COCC[Si](C)(C)C)C2=O)c2c(F)cc(CN3CCNCC3)cc21.
What is the InChIKey of 3-[7-fluoro-3-methyl-2-oxo-5-(piperazin-1-ylmethyl)benzimidazol-1-yl]-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione?
The InChIKey is VEQHEHKPIZNJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36FN5O4Si/c1-27-20-14-17(15-28-9-7-26-8-10-28)13-18(25)22(20)30(24(27)33)19-5-6-21(31)29(23(19)32)16-34-11-12-35(2,3)4/h13-14,19,26H,5-12,15-16H2,1-4H3.
What are the key properties of 3-[7-fluoro-3-methyl-2-oxo-5-(piperazin-1-ylmethyl)benzimidazol-1-yl]-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione?
3-[7-fluoro-3-methyl-2-oxo-5-(piperazin-1-ylmethyl)benzimidazol-1-yl]-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione has a molecular weight of 505.67 g/mol, XLogP of 1.89, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-fluoro-3-methyl-2-oxo-5-(piperazin-1-ylmethyl)benzimidazol-1-yl]-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione is sourced from PubChem (CID 176886395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).