4-[1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoic acid

C28H33FN2O3 — CID 76730130

IUPAC4-[1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoic acid
SMILESCCC(c1ccc(C(=O)O)cc1)N1C(=O)C(c2ccc(F)cc2)=NC12CCC(C(C)(C)C)CC2
InChIInChI=1S/C28H33FN2O3/c1-5-23(18-6-8-20(9-7-18)26(33)34)31-25(32)24(19-10-12-22(29)13-11-19)30-28(31)16-14-21(15-17-28)27(2,3)4/h6-13,21,23H,5,14-17H2,1-4H3,(H,33,34)
InChIKeyRHICRFFYTXVIGA-UHFFFAOYSA-N
MW464.58 g/mol
LogP6.24
Rot. Bonds5

About 4-[1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoic acid

4-[1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoic acid (PubChem CID 76730130) has the molecular formula C28H33FN2O3 and a molecular weight of 464.58 g/mol. Its IUPAC name is 4-[1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoic acid
PubChem CID76730130
Molecular FormulaC28H33FN2O3
Molecular Weight464.58 g/mol
Exact Mass464.25
IUPAC Name4-[1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoic acid
SMILESCCC(c1ccc(C(=O)O)cc1)N1C(=O)C(c2ccc(F)cc2)=NC12CCC(C(C)(C)C)CC2
InChIInChI=1S/C28H33FN2O3/c1-5-23(18-6-8-20(9-7-18)26(33)34)31-25(32)24(19-10-12-22(29)13-11-19)30-28(31)16-14-21(15-17-28)27(2,3)4/h6-13,21,23H,5,14-17H2,1-4H3,(H,33,34)
InChIKeyRHICRFFYTXVIGA-UHFFFAOYSA-N
XLogP6.24
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.58
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoic acid?
The IUPAC name of 4-[1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoic acid (CID 76730130) is 4-[1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoic acid.
What is the SMILES notation for 4-[1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoic acid?
The canonical SMILES for 4-[1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoic acid is CCC(c1ccc(C(=O)O)cc1)N1C(=O)C(c2ccc(F)cc2)=NC12CCC(C(C)(C)C)CC2.
What is the InChIKey of 4-[1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoic acid?
The InChIKey is RHICRFFYTXVIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN2O3/c1-5-23(18-6-8-20(9-7-18)26(33)34)31-25(32)24(19-10-12-22(29)13-11-19)30-28(31)16-14-21(15-17-28)27(2,3)4/h6-13,21,23H,5,14-17H2,1-4H3,(H,33,34).
What are the key properties of 4-[1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoic acid?
4-[1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoic acid has a molecular weight of 464.58 g/mol, XLogP of 6.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoic acid is sourced from PubChem (CID 76730130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).