propan-2-yl 4-[(1R)-1-[2-(4-fluorophenyl)-3-oxo-8-phenyl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate

C37H43FN2O3 — CID 58353038

About propan-2-yl 4-[(1R)-1-[2-(4-fluorophenyl)-3-oxo-8-phenyl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate

propan-2-yl 4-[(1R)-1-[2-(4-fluorophenyl)-3-oxo-8-phenyl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate (PubChem CID 58353038) has the molecular formula C37H43FN2O3 and a molecular weight of 582.76 g/mol. Its IUPAC name is propan-2-yl 4-[(1R)-1-[2-(4-fluorophenyl)-3-oxo-8-phenyl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate.

Molecular Properties

• Compound Name: propan-2-yl 4-[(1R)-1-[2-(4-fluorophenyl)-3-oxo-8-phenyl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate
• PubChem CID: 58353038
• Molecular Formula: C37H43FN2O3
• Molecular Weight: 582.76 g/mol
• Exact Mass: 582.33
• IUPAC Name: propan-2-yl 4-[(1R)-1-[2-(4-fluorophenyl)-3-oxo-8-phenyl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate
• SMILES: CC(C)OC(=O)c1ccc([C@@H](CCC(C)(C)C)N2C(=O)C(c3ccc(F)cc3)=NC23CCC(c2ccccc2)CC3)cc1
• InChI: InChI=1S/C37H43FN2O3/c1-25(2)43-35(42)30-13-11-28(12-14-30)32(21-22-36(3,4)5)40-34(41)33(29-15-17-31(38)18-16-29)39-37(40)23-19-27(20-24-37)26-9-7-6-8-10-26/h6-18,25,27,32H,19-24H2,1-5H3/t27?,32-,37?/m1/s1
• InChIKey: GBLQEFIOUSPHCW-NUIRQSQKSA-N
• XLogP: 8.64
• TPSA: 58.97 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.76
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(1R)-1-[2-(4-fluorophenyl)-3-oxo-8-phenyl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate?

The IUPAC name of propan-2-yl 4-[(1R)-1-[2-(4-fluorophenyl)-3-oxo-8-phenyl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate (CID 58353038) is propan-2-yl 4-[(1R)-1-[2-(4-fluorophenyl)-3-oxo-8-phenyl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate.

What is the SMILES notation for propan-2-yl 4-[(1R)-1-[2-(4-fluorophenyl)-3-oxo-8-phenyl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate?

The canonical SMILES for propan-2-yl 4-[(1R)-1-[2-(4-fluorophenyl)-3-oxo-8-phenyl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate is CC(C)OC(=O)c1ccc([C@@H](CCC(C)(C)C)N2C(=O)C(c3ccc(F)cc3)=NC23CCC(c2ccccc2)CC3)cc1.

What is the InChIKey of propan-2-yl 4-[(1R)-1-[2-(4-fluorophenyl)-3-oxo-8-phenyl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate?

The InChIKey is GBLQEFIOUSPHCW-NUIRQSQKSA-N. The full InChI is InChI=1S/C37H43FN2O3/c1-25(2)43-35(42)30-13-11-28(12-14-30)32(21-22-36(3,4)5)40-34(41)33(29-15-17-31(38)18-16-29)39-37(40)23-19-27(20-24-37)26-9-7-6-8-10-26/h6-18,25,27,32H,19-24H2,1-5H3/t27?,32-,37?/m1/s1.

What are the key properties of propan-2-yl 4-[(1R)-1-[2-(4-fluorophenyl)-3-oxo-8-phenyl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate?

propan-2-yl 4-[(1R)-1-[2-(4-fluorophenyl)-3-oxo-8-phenyl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate has a molecular weight of 582.76 g/mol, XLogP of 8.64, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[(1R)-1-[2-(4-fluorophenyl)-3-oxo-8-phenyl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate is sourced from PubChem (CID 58353038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).