[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate

C39H43FN6O5Si — CID 69064741

IUPAC[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate
SMILESCc1cc(CC(OC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)c2nc(-c3ccc(F)cc3)no2)cc2cn(COCC[Si](C)(C)C)nc12
InChIInChI=1S/C39H43FN6O5Si/c1-25-19-26(20-30-23-46(43-35(25)30)24-49-17-18-52(2,3)4)21-34(38-42-36(44-51-38)28-9-11-31(40)12-10-28)50-39(48)45-15-13-27(14-16-45)32-22-29-7-5-6-8-33(29)41-37(32)47/h5-12,19-20,22-23,27,34H,13-18,21,24H2,1-4H3,(H,41,47)
InChIKeyRPLGJIHQURJQOD-UHFFFAOYSA-N
MW722.89 g/mol
LogP7.99
Rot. Bonds11

About [1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate

[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate (PubChem CID 69064741) has the molecular formula C39H43FN6O5Si and a molecular weight of 722.89 g/mol. Its IUPAC name is [1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Name[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate
PubChem CID69064741
Molecular FormulaC39H43FN6O5Si
Molecular Weight722.89 g/mol
Exact Mass722.30
IUPAC Name[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate
SMILESCc1cc(CC(OC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)c2nc(-c3ccc(F)cc3)no2)cc2cn(COCC[Si](C)(C)C)nc12
InChIInChI=1S/C39H43FN6O5Si/c1-25-19-26(20-30-23-46(43-35(25)30)24-49-17-18-52(2,3)4)21-34(38-42-36(44-51-38)28-9-11-31(40)12-10-28)50-39(48)45-15-13-27(14-16-45)32-22-29-7-5-6-8-33(29)41-37(32)47/h5-12,19-20,22-23,27,34H,13-18,21,24H2,1-4H3,(H,41,47)
InChIKeyRPLGJIHQURJQOD-UHFFFAOYSA-N
XLogP7.99
TPSA128.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.89
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 [1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate?
The IUPAC name of [1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate (CID 69064741) is [1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for [1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate?
The canonical SMILES for [1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate is Cc1cc(CC(OC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)c2nc(-c3ccc(F)cc3)no2)cc2cn(COCC[Si](C)(C)C)nc12.
What is the InChIKey of [1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate?
The InChIKey is RPLGJIHQURJQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43FN6O5Si/c1-25-19-26(20-30-23-46(43-35(25)30)24-49-17-18-52(2,3)4)21-34(38-42-36(44-51-38)28-9-11-31(40)12-10-28)50-39(48)45-15-13-27(14-16-45)32-22-29-7-5-6-8-33(29)41-37(32)47/h5-12,19-20,22-23,27,34H,13-18,21,24H2,1-4H3,(H,41,47).
What are the key properties of [1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate?
[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate has a molecular weight of 722.89 g/mol, XLogP of 7.99, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 69064741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).