tert-butyl 2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,5,7,8-tetrahydroimidazo[4,5-d]azepine-6-carboxylate

C39H54FN5O5Si — CID 71237731

IUPACtert-butyl 2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,5,7,8-tetrahydroimidazo[4,5-d]azepine-6-carboxylate
SMILESCCc1cc(OC)c(F)cc1-c1ccc2c(-c3nc4c(n3COCC[Si](C)(C)C)CCN(C(=O)OC(C)(C)C)CC4)nn(C3CCCCO3)c2c1
InChIInChI=1S/C39H54FN5O5Si/c1-9-26-23-34(47-5)30(40)24-29(26)27-13-14-28-33(22-27)45(35-12-10-11-19-49-35)42-36(28)37-41-31-15-17-43(38(46)50-39(2,3)4)18-16-32(31)44(37)25-48-20-21-51(6,7)8/h13-14,22-24,35H,9-12,15-21,25H2,1-8H3
InChIKeyXWBZZPZXKRHNIM-UHFFFAOYSA-N
MW719.98 g/mol
LogP8.62
Rot. Bonds10

About tert-butyl 2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,5,7,8-tetrahydroimidazo[4,5-d]azepine-6-carboxylate

tert-butyl 2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,5,7,8-tetrahydroimidazo[4,5-d]azepine-6-carboxylate (PubChem CID 71237731) has the molecular formula C39H54FN5O5Si and a molecular weight of 719.98 g/mol. Its IUPAC name is tert-butyl 2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,5,7,8-tetrahydroimidazo[4,5-d]azepine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,5,7,8-tetrahydroimidazo[4,5-d]azepine-6-carboxylate
PubChem CID71237731
Molecular FormulaC39H54FN5O5Si
Molecular Weight719.98 g/mol
Exact Mass719.39
IUPAC Nametert-butyl 2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,5,7,8-tetrahydroimidazo[4,5-d]azepine-6-carboxylate
SMILESCCc1cc(OC)c(F)cc1-c1ccc2c(-c3nc4c(n3COCC[Si](C)(C)C)CCN(C(=O)OC(C)(C)C)CC4)nn(C3CCCCO3)c2c1
InChIInChI=1S/C39H54FN5O5Si/c1-9-26-23-34(47-5)30(40)24-29(26)27-13-14-28-33(22-27)45(35-12-10-11-19-49-35)42-36(28)37-41-31-15-17-43(38(46)50-39(2,3)4)18-16-32(31)44(37)25-48-20-21-51(6,7)8/h13-14,22-24,35H,9-12,15-21,25H2,1-8H3
InChIKeyXWBZZPZXKRHNIM-UHFFFAOYSA-N
XLogP8.62
TPSA92.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.98
LogP ≤ 58.62
H-Bond Donors ≤ 50
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 tert-butyl 2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,5,7,8-tetrahydroimidazo[4,5-d]azepine-6-carboxylate?
The IUPAC name of tert-butyl 2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,5,7,8-tetrahydroimidazo[4,5-d]azepine-6-carboxylate (CID 71237731) is tert-butyl 2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,5,7,8-tetrahydroimidazo[4,5-d]azepine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,5,7,8-tetrahydroimidazo[4,5-d]azepine-6-carboxylate?
The canonical SMILES for tert-butyl 2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,5,7,8-tetrahydroimidazo[4,5-d]azepine-6-carboxylate is CCc1cc(OC)c(F)cc1-c1ccc2c(-c3nc4c(n3COCC[Si](C)(C)C)CCN(C(=O)OC(C)(C)C)CC4)nn(C3CCCCO3)c2c1.
What is the InChIKey of tert-butyl 2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,5,7,8-tetrahydroimidazo[4,5-d]azepine-6-carboxylate?
The InChIKey is XWBZZPZXKRHNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H54FN5O5Si/c1-9-26-23-34(47-5)30(40)24-29(26)27-13-14-28-33(22-27)45(35-12-10-11-19-49-35)42-36(28)37-41-31-15-17-43(38(46)50-39(2,3)4)18-16-32(31)44(37)25-48-20-21-51(6,7)8/h13-14,22-24,35H,9-12,15-21,25H2,1-8H3.
What are the key properties of tert-butyl 2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,5,7,8-tetrahydroimidazo[4,5-d]azepine-6-carboxylate?
tert-butyl 2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,5,7,8-tetrahydroimidazo[4,5-d]azepine-6-carboxylate has a molecular weight of 719.98 g/mol, XLogP of 8.62, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,5,7,8-tetrahydroimidazo[4,5-d]azepine-6-carboxylate is sourced from PubChem (CID 71237731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).