tert-butyl 4-[[4-[8-fluoro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate

C36H46FN7O4Si — CID 164870498

IUPACtert-butyl 4-[[4-[8-fluoro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate
SMILESCc1nc2ccc(Oc3ccc4ncc(-c5cnn(CC6CCN(C(=O)OC(C)(C)C)CC6)c5)nc4c3F)cc2n1COCC[Si](C)(C)C
InChIInChI=1S/C36H46FN7O4Si/c1-24-40-28-9-8-27(18-31(28)44(24)23-46-16-17-49(5,6)7)47-32-11-10-29-34(33(32)37)41-30(20-38-29)26-19-39-43(22-26)21-25-12-14-42(15-13-25)35(45)48-36(2,3)4/h8-11,18-20,22,25H,12-17,21,23H2,1-7H3
InChIKeyKTJMHZKIUHCZGF-UHFFFAOYSA-N
MW687.89 g/mol
LogP8.04
Rot. Bonds10

About tert-butyl 4-[[4-[8-fluoro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[4-[8-fluoro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 164870498) has the molecular formula C36H46FN7O4Si and a molecular weight of 687.89 g/mol. Its IUPAC name is tert-butyl 4-[[4-[8-fluoro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[8-fluoro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate
PubChem CID164870498
Molecular FormulaC36H46FN7O4Si
Molecular Weight687.89 g/mol
Exact Mass687.34
IUPAC Nametert-butyl 4-[[4-[8-fluoro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate
SMILESCc1nc2ccc(Oc3ccc4ncc(-c5cnn(CC6CCN(C(=O)OC(C)(C)C)CC6)c5)nc4c3F)cc2n1COCC[Si](C)(C)C
InChIInChI=1S/C36H46FN7O4Si/c1-24-40-28-9-8-27(18-31(28)44(24)23-46-16-17-49(5,6)7)47-32-11-10-29-34(33(32)37)41-30(20-38-29)26-19-39-43(22-26)21-25-12-14-42(15-13-25)35(45)48-36(2,3)4/h8-11,18-20,22,25H,12-17,21,23H2,1-7H3
InChIKeyKTJMHZKIUHCZGF-UHFFFAOYSA-N
XLogP8.04
TPSA109.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.89
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[8-fluoro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[8-fluoro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate (CID 164870498) is tert-butyl 4-[[4-[8-fluoro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[8-fluoro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[8-fluoro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate is Cc1nc2ccc(Oc3ccc4ncc(-c5cnn(CC6CCN(C(=O)OC(C)(C)C)CC6)c5)nc4c3F)cc2n1COCC[Si](C)(C)C.
What is the InChIKey of tert-butyl 4-[[4-[8-fluoro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is KTJMHZKIUHCZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46FN7O4Si/c1-24-40-28-9-8-27(18-31(28)44(24)23-46-16-17-49(5,6)7)47-32-11-10-29-34(33(32)37)41-30(20-38-29)26-19-39-43(22-26)21-25-12-14-42(15-13-25)35(45)48-36(2,3)4/h8-11,18-20,22,25H,12-17,21,23H2,1-7H3.
What are the key properties of tert-butyl 4-[[4-[8-fluoro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-[8-fluoro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 687.89 g/mol, XLogP of 8.04, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[8-fluoro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 164870498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).