3-[[8-[3-[(3R)-3-fluoro-3-methyl-2-oxoindol-1-yl]propyl]-1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid

C33H34F2N4O4 — CID 126663152

IUPAC3-[[8-[3-[(3R)-3-fluoro-3-methyl-2-oxoindol-1-yl]propyl]-1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid
SMILESC[C@]1(F)C(=O)N(CCCN2CCC3(CC2)C(=O)N(Cc2cccc(C(=O)O)c2)CN3c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C33H34F2N4O4/c1-32(35)27-8-2-3-9-28(27)38(30(32)42)17-5-16-36-18-14-33(15-19-36)31(43)37(21-23-6-4-7-24(20-23)29(40)41)22-39(33)26-12-10-25(34)11-13-26/h2-4,6-13,20H,5,14-19,21-22H2,1H3,(H,40,41)/t32-/m1/s1
InChIKeyHHKLHUGGZOGTDS-JGCGQSQUSA-N
MW588.66 g/mol
LogP4.79
Rot. Bonds8

About 3-[[8-[3-[(3R)-3-fluoro-3-methyl-2-oxoindol-1-yl]propyl]-1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid

3-[[8-[3-[(3R)-3-fluoro-3-methyl-2-oxoindol-1-yl]propyl]-1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid (PubChem CID 126663152) has the molecular formula C33H34F2N4O4 and a molecular weight of 588.66 g/mol. Its IUPAC name is 3-[[8-[3-[(3R)-3-fluoro-3-methyl-2-oxoindol-1-yl]propyl]-1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[8-[3-[(3R)-3-fluoro-3-methyl-2-oxoindol-1-yl]propyl]-1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid
PubChem CID126663152
Molecular FormulaC33H34F2N4O4
Molecular Weight588.66 g/mol
Exact Mass588.25
IUPAC Name3-[[8-[3-[(3R)-3-fluoro-3-methyl-2-oxoindol-1-yl]propyl]-1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid
SMILESC[C@]1(F)C(=O)N(CCCN2CCC3(CC2)C(=O)N(Cc2cccc(C(=O)O)c2)CN3c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C33H34F2N4O4/c1-32(35)27-8-2-3-9-28(27)38(30(32)42)17-5-16-36-18-14-33(15-19-36)31(43)37(21-23-6-4-7-24(20-23)29(40)41)22-39(33)26-12-10-25(34)11-13-26/h2-4,6-13,20H,5,14-19,21-22H2,1H3,(H,40,41)/t32-/m1/s1
InChIKeyHHKLHUGGZOGTDS-JGCGQSQUSA-N
XLogP4.79
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.66
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[8-[3-[(3R)-3-fluoro-3-methyl-2-oxoindol-1-yl]propyl]-1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[8-[3-[(3R)-3-fluoro-3-methyl-2-oxoindol-1-yl]propyl]-1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid?
The IUPAC name of 3-[[8-[3-[(3R)-3-fluoro-3-methyl-2-oxoindol-1-yl]propyl]-1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid (CID 126663152) is 3-[[8-[3-[(3R)-3-fluoro-3-methyl-2-oxoindol-1-yl]propyl]-1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[8-[3-[(3R)-3-fluoro-3-methyl-2-oxoindol-1-yl]propyl]-1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[8-[3-[(3R)-3-fluoro-3-methyl-2-oxoindol-1-yl]propyl]-1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid is C[C@]1(F)C(=O)N(CCCN2CCC3(CC2)C(=O)N(Cc2cccc(C(=O)O)c2)CN3c2ccc(F)cc2)c2ccccc21.
What is the InChIKey of 3-[[8-[3-[(3R)-3-fluoro-3-methyl-2-oxoindol-1-yl]propyl]-1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid?
The InChIKey is HHKLHUGGZOGTDS-JGCGQSQUSA-N. The full InChI is InChI=1S/C33H34F2N4O4/c1-32(35)27-8-2-3-9-28(27)38(30(32)42)17-5-16-36-18-14-33(15-19-36)31(43)37(21-23-6-4-7-24(20-23)29(40)41)22-39(33)26-12-10-25(34)11-13-26/h2-4,6-13,20H,5,14-19,21-22H2,1H3,(H,40,41)/t32-/m1/s1.
What are the key properties of 3-[[8-[3-[(3R)-3-fluoro-3-methyl-2-oxoindol-1-yl]propyl]-1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid?
3-[[8-[3-[(3R)-3-fluoro-3-methyl-2-oxoindol-1-yl]propyl]-1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid has a molecular weight of 588.66 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[8-[3-[(3R)-3-fluoro-3-methyl-2-oxoindol-1-yl]propyl]-1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid is sourced from PubChem (CID 126663152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).