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

C27H31FN2O3 — CID 58353179

IUPACmethyl 4-[[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)C(c3ccc(F)cc3)=NC23CCC(C(C)(C)C)CC3)cc1
InChIInChI=1S/C27H31FN2O3/c1-26(2,3)21-13-15-27(16-14-21)29-23(19-9-11-22(28)12-10-19)24(31)30(27)17-18-5-7-20(8-6-18)25(32)33-4/h5-12,21H,13-17H2,1-4H3
InChIKeyWHNDMRNZLUEATC-UHFFFAOYSA-N
MW450.55 g/mol
LogP5.38
Rot. Bonds4

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

methyl 4-[[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoate (PubChem CID 58353179) has the molecular formula C27H31FN2O3 and a molecular weight of 450.55 g/mol. Its IUPAC name is methyl 4-[[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoate
PubChem CID58353179
Molecular FormulaC27H31FN2O3
Molecular Weight450.55 g/mol
Exact Mass450.23
IUPAC Namemethyl 4-[[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)C(c3ccc(F)cc3)=NC23CCC(C(C)(C)C)CC3)cc1
InChIInChI=1S/C27H31FN2O3/c1-26(2,3)21-13-15-27(16-14-21)29-23(19-9-11-22(28)12-10-19)24(31)30(27)17-18-5-7-20(8-6-18)25(32)33-4/h5-12,21H,13-17H2,1-4H3
InChIKeyWHNDMRNZLUEATC-UHFFFAOYSA-N
XLogP5.38
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.55
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoate (CID 58353179) is methyl 4-[[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoate is COC(=O)c1ccc(CN2C(=O)C(c3ccc(F)cc3)=NC23CCC(C(C)(C)C)CC3)cc1.
What is the InChIKey of methyl 4-[[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoate?
The InChIKey is WHNDMRNZLUEATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O3/c1-26(2,3)21-13-15-27(16-14-21)29-23(19-9-11-22(28)12-10-19)24(31)30(27)17-18-5-7-20(8-6-18)25(32)33-4/h5-12,21H,13-17H2,1-4H3.
What are the key properties of methyl 4-[[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoate?
methyl 4-[[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoate has a molecular weight of 450.55 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoate is sourced from PubChem (CID 58353179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).