(8R)-8-(3,5-difluorophenyl)-8-methyl-10-oxo-9-[2-oxo-2-[(2R)-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-carboxylic acid

C39H44F2N4O7Si — CID 66865088

IUPAC(8R)-8-(3,5-difluorophenyl)-8-methyl-10-oxo-9-[2-oxo-2-[(2R)-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-carboxylic acid
SMILESC[C@@]1(c2cc(F)cc(F)c2)CN(C(=O)O)C2(CCCC2)C(=O)N1CC(=O)Oc1ccc2c(c1)C[C@@]1(C2)C(=O)N(COCC[Si](C)(C)C)c2ncccc21
InChIInChI=1S/C39H44F2N4O7Si/c1-37(27-17-28(40)19-29(41)18-27)23-45(36(49)50)39(11-5-6-12-39)35(48)44(37)22-32(46)52-30-10-9-25-20-38(21-26(25)16-30)31-8-7-13-42-33(31)43(34(38)47)24-51-14-15-53(2,3)4/h7-10,13,16-19H,5-6,11-12,14-15,20-24H2,1-4H3,(H,49,50)/t37-,38+/m0/s1
InChIKeyZZAMZRANEAZMJA-QPPIDDCLSA-N
MW746.88 g/mol
LogP6.01
Rot. Bonds9

About (8R)-8-(3,5-difluorophenyl)-8-methyl-10-oxo-9-[2-oxo-2-[(2R)-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-carboxylic acid

(8R)-8-(3,5-difluorophenyl)-8-methyl-10-oxo-9-[2-oxo-2-[(2R)-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-carboxylic acid (PubChem CID 66865088) has the molecular formula C39H44F2N4O7Si and a molecular weight of 746.88 g/mol. Its IUPAC name is (8R)-8-(3,5-difluorophenyl)-8-methyl-10-oxo-9-[2-oxo-2-[(2R)-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-carboxylic acid.

Molecular Properties

Compound Name(8R)-8-(3,5-difluorophenyl)-8-methyl-10-oxo-9-[2-oxo-2-[(2R)-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-carboxylic acid
PubChem CID66865088
Molecular FormulaC39H44F2N4O7Si
Molecular Weight746.88 g/mol
Exact Mass746.29
IUPAC Name(8R)-8-(3,5-difluorophenyl)-8-methyl-10-oxo-9-[2-oxo-2-[(2R)-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-carboxylic acid
SMILESC[C@@]1(c2cc(F)cc(F)c2)CN(C(=O)O)C2(CCCC2)C(=O)N1CC(=O)Oc1ccc2c(c1)C[C@@]1(C2)C(=O)N(COCC[Si](C)(C)C)c2ncccc21
InChIInChI=1S/C39H44F2N4O7Si/c1-37(27-17-28(40)19-29(41)18-27)23-45(36(49)50)39(11-5-6-12-39)35(48)44(37)22-32(46)52-30-10-9-25-20-38(21-26(25)16-30)31-8-7-13-42-33(31)43(34(38)47)24-51-14-15-53(2,3)4/h7-10,13,16-19H,5-6,11-12,14-15,20-24H2,1-4H3,(H,49,50)/t37-,38+/m0/s1
InChIKeyZZAMZRANEAZMJA-QPPIDDCLSA-N
XLogP6.01
TPSA129.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.88
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of (8R)-8-(3,5-difluorophenyl)-8-methyl-10-oxo-9-[2-oxo-2-[(2R)-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-carboxylic acid?
The IUPAC name of (8R)-8-(3,5-difluorophenyl)-8-methyl-10-oxo-9-[2-oxo-2-[(2R)-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-carboxylic acid (CID 66865088) is (8R)-8-(3,5-difluorophenyl)-8-methyl-10-oxo-9-[2-oxo-2-[(2R)-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-carboxylic acid.
What is the SMILES notation for (8R)-8-(3,5-difluorophenyl)-8-methyl-10-oxo-9-[2-oxo-2-[(2R)-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-carboxylic acid?
The canonical SMILES for (8R)-8-(3,5-difluorophenyl)-8-methyl-10-oxo-9-[2-oxo-2-[(2R)-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-carboxylic acid is C[C@@]1(c2cc(F)cc(F)c2)CN(C(=O)O)C2(CCCC2)C(=O)N1CC(=O)Oc1ccc2c(c1)C[C@@]1(C2)C(=O)N(COCC[Si](C)(C)C)c2ncccc21.
What is the InChIKey of (8R)-8-(3,5-difluorophenyl)-8-methyl-10-oxo-9-[2-oxo-2-[(2R)-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-carboxylic acid?
The InChIKey is ZZAMZRANEAZMJA-QPPIDDCLSA-N. The full InChI is InChI=1S/C39H44F2N4O7Si/c1-37(27-17-28(40)19-29(41)18-27)23-45(36(49)50)39(11-5-6-12-39)35(48)44(37)22-32(46)52-30-10-9-25-20-38(21-26(25)16-30)31-8-7-13-42-33(31)43(34(38)47)24-51-14-15-53(2,3)4/h7-10,13,16-19H,5-6,11-12,14-15,20-24H2,1-4H3,(H,49,50)/t37-,38+/m0/s1.
What are the key properties of (8R)-8-(3,5-difluorophenyl)-8-methyl-10-oxo-9-[2-oxo-2-[(2R)-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-carboxylic acid?
(8R)-8-(3,5-difluorophenyl)-8-methyl-10-oxo-9-[2-oxo-2-[(2R)-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-carboxylic acid has a molecular weight of 746.88 g/mol, XLogP of 6.01, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-8-(3,5-difluorophenyl)-8-methyl-10-oxo-9-[2-oxo-2-[(2R)-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-carboxylic acid is sourced from PubChem (CID 66865088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).