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

C36H45ClFN7O4Si — CID 164870574

IUPACtert-butyl 4-[[4-[8-chloro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]methyl]-3-fluoropiperidine-1-carboxylate
SMILESCc1nc2ccc(Oc3ccc4ncc(-c5cnn(CC6CCN(C(=O)OC(C)(C)C)CC6F)c5)nc4c3Cl)cc2n1COCC[Si](C)(C)C
InChIInChI=1S/C36H45ClFN7O4Si/c1-23-41-28-9-8-26(16-31(28)45(23)22-47-14-15-50(5,6)7)48-32-11-10-29-34(33(32)37)42-30(18-39-29)25-17-40-44(20-25)19-24-12-13-43(21-27(24)38)35(46)49-36(2,3)4/h8-11,16-18,20,24,27H,12-15,19,21-22H2,1-7H3
InChIKeyUYTIAKCNBZFJDH-UHFFFAOYSA-N
MW722.34 g/mol
LogP8.50
Rot. Bonds10

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

tert-butyl 4-[[4-[8-chloro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]methyl]-3-fluoropiperidine-1-carboxylate (PubChem CID 164870574) has the molecular formula C36H45ClFN7O4Si and a molecular weight of 722.34 g/mol. Its IUPAC name is tert-butyl 4-[[4-[8-chloro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]methyl]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[8-chloro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]methyl]-3-fluoropiperidine-1-carboxylate
PubChem CID164870574
Molecular FormulaC36H45ClFN7O4Si
Molecular Weight722.34 g/mol
Exact Mass721.30
IUPAC Nametert-butyl 4-[[4-[8-chloro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]methyl]-3-fluoropiperidine-1-carboxylate
SMILESCc1nc2ccc(Oc3ccc4ncc(-c5cnn(CC6CCN(C(=O)OC(C)(C)C)CC6F)c5)nc4c3Cl)cc2n1COCC[Si](C)(C)C
InChIInChI=1S/C36H45ClFN7O4Si/c1-23-41-28-9-8-26(16-31(28)45(23)22-47-14-15-50(5,6)7)48-32-11-10-29-34(33(32)37)42-30(18-39-29)25-17-40-44(20-25)19-24-12-13-43(21-27(24)38)35(46)49-36(2,3)4/h8-11,16-18,20,24,27H,12-15,19,21-22H2,1-7H3
InChIKeyUYTIAKCNBZFJDH-UHFFFAOYSA-N
XLogP8.50
TPSA109.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.34
LogP ≤ 58.50
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-chloro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]methyl]-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[8-chloro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]methyl]-3-fluoropiperidine-1-carboxylate (CID 164870574) is tert-butyl 4-[[4-[8-chloro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]methyl]-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[8-chloro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]methyl]-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[8-chloro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]methyl]-3-fluoropiperidine-1-carboxylate is Cc1nc2ccc(Oc3ccc4ncc(-c5cnn(CC6CCN(C(=O)OC(C)(C)C)CC6F)c5)nc4c3Cl)cc2n1COCC[Si](C)(C)C.
What is the InChIKey of tert-butyl 4-[[4-[8-chloro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]methyl]-3-fluoropiperidine-1-carboxylate?
The InChIKey is UYTIAKCNBZFJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45ClFN7O4Si/c1-23-41-28-9-8-26(16-31(28)45(23)22-47-14-15-50(5,6)7)48-32-11-10-29-34(33(32)37)42-30(18-39-29)25-17-40-44(20-25)19-24-12-13-43(21-27(24)38)35(46)49-36(2,3)4/h8-11,16-18,20,24,27H,12-15,19,21-22H2,1-7H3.
What are the key properties of tert-butyl 4-[[4-[8-chloro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]methyl]-3-fluoropiperidine-1-carboxylate?
tert-butyl 4-[[4-[8-chloro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]methyl]-3-fluoropiperidine-1-carboxylate has a molecular weight of 722.34 g/mol, XLogP of 8.50, 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-chloro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]methyl]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 164870574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).