4-[1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-[2-(methyldiazenyl)propyl]benzamide

C36H49F2N5O2 — CID 90944705

IUPAC4-[1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-[2-(methyldiazenyl)propyl]benzamide
SMILESC/N=N/C(C)CNC(=O)c1ccc(C(CCC(C)(C)C)N2C(=O)C(c3cc(F)cc(F)c3)=NC23CCC(C(C)(C)C)CC3)cc1
InChIInChI=1S/C36H49F2N5O2/c1-23(42-39-8)22-40-32(44)25-11-9-24(10-12-25)30(15-16-34(2,3)4)43-33(45)31(26-19-28(37)21-29(38)20-26)41-36(43)17-13-27(14-18-36)35(5,6)7/h9-12,19-21,23,27,30H,13-18,22H2,1-8H3,(H,40,44)/b42-39+
InChIKeyXXBWXFUUQCAHHR-VJSBBTEDSA-N
MW621.82 g/mol
LogP8.30
Rot. Bonds9

About 4-[1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-[2-(methyldiazenyl)propyl]benzamide

4-[1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-[2-(methyldiazenyl)propyl]benzamide (PubChem CID 90944705) has the molecular formula C36H49F2N5O2 and a molecular weight of 621.82 g/mol. Its IUPAC name is 4-[1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-[2-(methyldiazenyl)propyl]benzamide.

Molecular Properties

Compound Name4-[1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-[2-(methyldiazenyl)propyl]benzamide
PubChem CID90944705
Molecular FormulaC36H49F2N5O2
Molecular Weight621.82 g/mol
Exact Mass621.39
IUPAC Name4-[1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-[2-(methyldiazenyl)propyl]benzamide
SMILESC/N=N/C(C)CNC(=O)c1ccc(C(CCC(C)(C)C)N2C(=O)C(c3cc(F)cc(F)c3)=NC23CCC(C(C)(C)C)CC3)cc1
InChIInChI=1S/C36H49F2N5O2/c1-23(42-39-8)22-40-32(44)25-11-9-24(10-12-25)30(15-16-34(2,3)4)43-33(45)31(26-19-28(37)21-29(38)20-26)41-36(43)17-13-27(14-18-36)35(5,6)7/h9-12,19-21,23,27,30H,13-18,22H2,1-8H3,(H,40,44)/b42-39+
InChIKeyXXBWXFUUQCAHHR-VJSBBTEDSA-N
XLogP8.30
TPSA86.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.82
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 4-[1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-[2-(methyldiazenyl)propyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-[2-(methyldiazenyl)propyl]benzamide?
The IUPAC name of 4-[1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-[2-(methyldiazenyl)propyl]benzamide (CID 90944705) is 4-[1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-[2-(methyldiazenyl)propyl]benzamide.
What is the SMILES notation for 4-[1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-[2-(methyldiazenyl)propyl]benzamide?
The canonical SMILES for 4-[1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-[2-(methyldiazenyl)propyl]benzamide is C/N=N/C(C)CNC(=O)c1ccc(C(CCC(C)(C)C)N2C(=O)C(c3cc(F)cc(F)c3)=NC23CCC(C(C)(C)C)CC3)cc1.
What is the InChIKey of 4-[1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-[2-(methyldiazenyl)propyl]benzamide?
The InChIKey is XXBWXFUUQCAHHR-VJSBBTEDSA-N. The full InChI is InChI=1S/C36H49F2N5O2/c1-23(42-39-8)22-40-32(44)25-11-9-24(10-12-25)30(15-16-34(2,3)4)43-33(45)31(26-19-28(37)21-29(38)20-26)41-36(43)17-13-27(14-18-36)35(5,6)7/h9-12,19-21,23,27,30H,13-18,22H2,1-8H3,(H,40,44)/b42-39+.
What are the key properties of 4-[1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-[2-(methyldiazenyl)propyl]benzamide?
4-[1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-[2-(methyldiazenyl)propyl]benzamide has a molecular weight of 621.82 g/mol, XLogP of 8.30, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-[2-(methyldiazenyl)propyl]benzamide is sourced from PubChem (CID 90944705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).