tert-butyl (8R)-8-(3,5-difluorophenyl)-8-methyl-10-oxo-9-[2-oxo-2-[2'-oxo-1'-(2-trimethylsilylethoxymethyl)spiro[1,3-dihydroindene-2,3'-pyrrolo[2,3-b]pyridine]-5-yl]oxyethyl]-6,9-diazaspiro[4.5]decane-6-carboxylate

C43H52F2N4O7Si — CID 123579716

IUPACtert-butyl (8R)-8-(3,5-difluorophenyl)-8-methyl-10-oxo-9-[2-oxo-2-[2'-oxo-1'-(2-trimethylsilylethoxymethyl)spiro[1,3-dihydroindene-2,3'-pyrrolo[2,3-b]pyridine]-5-yl]oxyethyl]-6,9-diazaspiro[4.5]decane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@](C)(c2cc(F)cc(F)c2)N(CC(=O)Oc2ccc3c(c2)CC2(C3)C(=O)N(COCC[Si](C)(C)C)c3ncccc32)C(=O)C12CCCC2
InChIInChI=1S/C43H52F2N4O7Si/c1-40(2,3)56-39(53)49-26-41(4,30-20-31(44)22-32(45)21-30)48(38(52)43(49)14-8-9-15-43)25-35(50)55-33-13-12-28-23-42(24-29(28)19-33)34-11-10-16-46-36(34)47(37(42)51)27-54-17-18-57(5,6)7/h10-13,16,19-22H,8-9,14-15,17-18,23-27H2,1-7H3/t41-,42?/m0/s1
InChIKeyZFAVAOGZHLOJJY-DYJLHVNUSA-N
MW802.99 g/mol
LogP7.27
Rot. Bonds9

About tert-butyl (8R)-8-(3,5-difluorophenyl)-8-methyl-10-oxo-9-[2-oxo-2-[2'-oxo-1'-(2-trimethylsilylethoxymethyl)spiro[1,3-dihydroindene-2,3'-pyrrolo[2,3-b]pyridine]-5-yl]oxyethyl]-6,9-diazaspiro[4.5]decane-6-carboxylate

tert-butyl (8R)-8-(3,5-difluorophenyl)-8-methyl-10-oxo-9-[2-oxo-2-[2'-oxo-1'-(2-trimethylsilylethoxymethyl)spiro[1,3-dihydroindene-2,3'-pyrrolo[2,3-b]pyridine]-5-yl]oxyethyl]-6,9-diazaspiro[4.5]decane-6-carboxylate (PubChem CID 123579716) has the molecular formula C43H52F2N4O7Si and a molecular weight of 802.99 g/mol. Its IUPAC name is tert-butyl (8R)-8-(3,5-difluorophenyl)-8-methyl-10-oxo-9-[2-oxo-2-[2'-oxo-1'-(2-trimethylsilylethoxymethyl)spiro[1,3-dihydroindene-2,3'-pyrrolo[2,3-b]pyridine]-5-yl]oxyethyl]-6,9-diazaspiro[4.5]decane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (8R)-8-(3,5-difluorophenyl)-8-methyl-10-oxo-9-[2-oxo-2-[2'-oxo-1'-(2-trimethylsilylethoxymethyl)spiro[1,3-dihydroindene-2,3'-pyrrolo[2,3-b]pyridine]-5-yl]oxyethyl]-6,9-diazaspiro[4.5]decane-6-carboxylate
PubChem CID123579716
Molecular FormulaC43H52F2N4O7Si
Molecular Weight802.99 g/mol
Exact Mass802.36
IUPAC Nametert-butyl (8R)-8-(3,5-difluorophenyl)-8-methyl-10-oxo-9-[2-oxo-2-[2'-oxo-1'-(2-trimethylsilylethoxymethyl)spiro[1,3-dihydroindene-2,3'-pyrrolo[2,3-b]pyridine]-5-yl]oxyethyl]-6,9-diazaspiro[4.5]decane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@](C)(c2cc(F)cc(F)c2)N(CC(=O)Oc2ccc3c(c2)CC2(C3)C(=O)N(COCC[Si](C)(C)C)c3ncccc32)C(=O)C12CCCC2
InChIInChI=1S/C43H52F2N4O7Si/c1-40(2,3)56-39(53)49-26-41(4,30-20-31(44)22-32(45)21-30)48(38(52)43(49)14-8-9-15-43)25-35(50)55-33-13-12-28-23-42(24-29(28)19-33)34-11-10-16-46-36(34)47(37(42)51)27-54-17-18-57(5,6)7/h10-13,16,19-22H,8-9,14-15,17-18,23-27H2,1-7H3/t41-,42?/m0/s1
InChIKeyZFAVAOGZHLOJJY-DYJLHVNUSA-N
XLogP7.27
TPSA118.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.99
LogP ≤ 57.27
H-Bond Donors ≤ 50
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': 'phenol_ester', 'substructure': 'N/A'}

Analyze tert-butyl (8R)-8-(3,5-difluorophenyl)-8-methyl-10-oxo-9-[2-oxo-2-[2'-oxo-1'-(2-trimethylsilylethoxymethyl)spiro[1,3-dihydroindene-2,3'-pyrrolo[2,3-b]pyridine]-5-yl]oxyethyl]-6,9-diazaspiro[4.5]decane-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (8R)-8-(3,5-difluorophenyl)-8-methyl-10-oxo-9-[2-oxo-2-[2'-oxo-1'-(2-trimethylsilylethoxymethyl)spiro[1,3-dihydroindene-2,3'-pyrrolo[2,3-b]pyridine]-5-yl]oxyethyl]-6,9-diazaspiro[4.5]decane-6-carboxylate?
The IUPAC name of tert-butyl (8R)-8-(3,5-difluorophenyl)-8-methyl-10-oxo-9-[2-oxo-2-[2'-oxo-1'-(2-trimethylsilylethoxymethyl)spiro[1,3-dihydroindene-2,3'-pyrrolo[2,3-b]pyridine]-5-yl]oxyethyl]-6,9-diazaspiro[4.5]decane-6-carboxylate (CID 123579716) is tert-butyl (8R)-8-(3,5-difluorophenyl)-8-methyl-10-oxo-9-[2-oxo-2-[2'-oxo-1'-(2-trimethylsilylethoxymethyl)spiro[1,3-dihydroindene-2,3'-pyrrolo[2,3-b]pyridine]-5-yl]oxyethyl]-6,9-diazaspiro[4.5]decane-6-carboxylate.
What is the SMILES notation for tert-butyl (8R)-8-(3,5-difluorophenyl)-8-methyl-10-oxo-9-[2-oxo-2-[2'-oxo-1'-(2-trimethylsilylethoxymethyl)spiro[1,3-dihydroindene-2,3'-pyrrolo[2,3-b]pyridine]-5-yl]oxyethyl]-6,9-diazaspiro[4.5]decane-6-carboxylate?
The canonical SMILES for tert-butyl (8R)-8-(3,5-difluorophenyl)-8-methyl-10-oxo-9-[2-oxo-2-[2'-oxo-1'-(2-trimethylsilylethoxymethyl)spiro[1,3-dihydroindene-2,3'-pyrrolo[2,3-b]pyridine]-5-yl]oxyethyl]-6,9-diazaspiro[4.5]decane-6-carboxylate is CC(C)(C)OC(=O)N1C[C@@](C)(c2cc(F)cc(F)c2)N(CC(=O)Oc2ccc3c(c2)CC2(C3)C(=O)N(COCC[Si](C)(C)C)c3ncccc32)C(=O)C12CCCC2.
What is the InChIKey of tert-butyl (8R)-8-(3,5-difluorophenyl)-8-methyl-10-oxo-9-[2-oxo-2-[2'-oxo-1'-(2-trimethylsilylethoxymethyl)spiro[1,3-dihydroindene-2,3'-pyrrolo[2,3-b]pyridine]-5-yl]oxyethyl]-6,9-diazaspiro[4.5]decane-6-carboxylate?
The InChIKey is ZFAVAOGZHLOJJY-DYJLHVNUSA-N. The full InChI is InChI=1S/C43H52F2N4O7Si/c1-40(2,3)56-39(53)49-26-41(4,30-20-31(44)22-32(45)21-30)48(38(52)43(49)14-8-9-15-43)25-35(50)55-33-13-12-28-23-42(24-29(28)19-33)34-11-10-16-46-36(34)47(37(42)51)27-54-17-18-57(5,6)7/h10-13,16,19-22H,8-9,14-15,17-18,23-27H2,1-7H3/t41-,42?/m0/s1.
What are the key properties of tert-butyl (8R)-8-(3,5-difluorophenyl)-8-methyl-10-oxo-9-[2-oxo-2-[2'-oxo-1'-(2-trimethylsilylethoxymethyl)spiro[1,3-dihydroindene-2,3'-pyrrolo[2,3-b]pyridine]-5-yl]oxyethyl]-6,9-diazaspiro[4.5]decane-6-carboxylate?
tert-butyl (8R)-8-(3,5-difluorophenyl)-8-methyl-10-oxo-9-[2-oxo-2-[2'-oxo-1'-(2-trimethylsilylethoxymethyl)spiro[1,3-dihydroindene-2,3'-pyrrolo[2,3-b]pyridine]-5-yl]oxyethyl]-6,9-diazaspiro[4.5]decane-6-carboxylate has a molecular weight of 802.99 g/mol, XLogP of 7.27, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (8R)-8-(3,5-difluorophenyl)-8-methyl-10-oxo-9-[2-oxo-2-[2'-oxo-1'-(2-trimethylsilylethoxymethyl)spiro[1,3-dihydroindene-2,3'-pyrrolo[2,3-b]pyridine]-5-yl]oxyethyl]-6,9-diazaspiro[4.5]decane-6-carboxylate is sourced from PubChem (CID 123579716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).