propan-2-yl 4-[(1R)-1-[2-(3,5-dichlorophenyl)-8-(2-fluoropropan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate

C34H43Cl2FN2O3 — CID 71202642

About propan-2-yl 4-[(1R)-1-[2-(3,5-dichlorophenyl)-8-(2-fluoropropan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate

propan-2-yl 4-[(1R)-1-[2-(3,5-dichlorophenyl)-8-(2-fluoropropan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate (PubChem CID 71202642) has the molecular formula C34H43Cl2FN2O3 and a molecular weight of 617.63 g/mol. Its IUPAC name is propan-2-yl 4-[(1R)-1-[2-(3,5-dichlorophenyl)-8-(2-fluoropropan-2-yl)-3-oxo-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-(3,5-dichlorophenyl)-8-(2-fluoropropan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate
• PubChem CID: 71202642
• Molecular Formula: C34H43Cl2FN2O3
• Molecular Weight: 617.63 g/mol
• Exact Mass: 616.26
• IUPAC Name: propan-2-yl 4-[(1R)-1-[2-(3,5-dichlorophenyl)-8-(2-fluoropropan-2-yl)-3-oxo-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(c3cc(Cl)cc(Cl)c3)=NC23CCC(C(C)(C)F)CC3)cc1
• InChI: InChI=1S/C34H43Cl2FN2O3/c1-21(2)42-31(41)23-10-8-22(9-11-23)28(14-15-32(3,4)5)39-30(40)29(24-18-26(35)20-27(36)19-24)38-34(39)16-12-25(13-17-34)33(6,7)37/h8-11,18-21,25,28H,12-17H2,1-7H3/t25?,28-,34?/m1/s1
• InChIKey: AKHZTZMHGBCTMA-GSPICBFDSA-N
• XLogP: 9.39
• TPSA: 58.97 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.63
LogP ≤ 5	9.39
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-(3,5-dichlorophenyl)-8-(2-fluoropropan-2-yl)-3-oxo-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-(3,5-dichlorophenyl)-8-(2-fluoropropan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate (CID 71202642) is propan-2-yl 4-[(1R)-1-[2-(3,5-dichlorophenyl)-8-(2-fluoropropan-2-yl)-3-oxo-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-(3,5-dichlorophenyl)-8-(2-fluoropropan-2-yl)-3-oxo-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-(3,5-dichlorophenyl)-8-(2-fluoropropan-2-yl)-3-oxo-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(c3cc(Cl)cc(Cl)c3)=NC23CCC(C(C)(C)F)CC3)cc1.

What is the InChIKey of propan-2-yl 4-[(1R)-1-[2-(3,5-dichlorophenyl)-8-(2-fluoropropan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate?

The InChIKey is AKHZTZMHGBCTMA-GSPICBFDSA-N. The full InChI is InChI=1S/C34H43Cl2FN2O3/c1-21(2)42-31(41)23-10-8-22(9-11-23)28(14-15-32(3,4)5)39-30(40)29(24-18-26(35)20-27(36)19-24)38-34(39)16-12-25(13-17-34)33(6,7)37/h8-11,18-21,25,28H,12-17H2,1-7H3/t25?,28-,34?/m1/s1.

What are the key properties of propan-2-yl 4-[(1R)-1-[2-(3,5-dichlorophenyl)-8-(2-fluoropropan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate?

propan-2-yl 4-[(1R)-1-[2-(3,5-dichlorophenyl)-8-(2-fluoropropan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate has a molecular weight of 617.63 g/mol, XLogP of 9.39, 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-(3,5-dichlorophenyl)-8-(2-fluoropropan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate is sourced from PubChem (CID 71202642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).