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

C28H32F2N2O2 — CID 58353655

IUPAC4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl fluoride
SMILESCC[C@H](c1ccc(C(=O)F)cc1)N1C(=O)C(c2ccc(F)cc2)=NC12CCC(C(C)(C)C)CC2
InChIInChI=1S/C28H32F2N2O2/c1-5-23(18-6-8-20(9-7-18)25(30)33)32-26(34)24(19-10-12-22(29)13-11-19)31-28(32)16-14-21(15-17-28)27(2,3)4/h6-13,21,23H,5,14-17H2,1-4H3/t21?,23-,28?/m1/s1
InChIKeyKEZBQWUKNMDAPB-XCYFHQAXSA-N
MW466.57 g/mol
LogP6.65
Rot. Bonds5

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

4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl fluoride (PubChem CID 58353655) has the molecular formula C28H32F2N2O2 and a molecular weight of 466.57 g/mol. Its IUPAC name is 4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl fluoride.

Molecular Properties

Compound Name4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl fluoride
PubChem CID58353655
Molecular FormulaC28H32F2N2O2
Molecular Weight466.57 g/mol
Exact Mass466.24
IUPAC Name4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl fluoride
SMILESCC[C@H](c1ccc(C(=O)F)cc1)N1C(=O)C(c2ccc(F)cc2)=NC12CCC(C(C)(C)C)CC2
InChIInChI=1S/C28H32F2N2O2/c1-5-23(18-6-8-20(9-7-18)25(30)33)32-26(34)24(19-10-12-22(29)13-11-19)31-28(32)16-14-21(15-17-28)27(2,3)4/h6-13,21,23H,5,14-17H2,1-4H3/t21?,23-,28?/m1/s1
InChIKeyKEZBQWUKNMDAPB-XCYFHQAXSA-N
XLogP6.65
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.57
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl fluoride?
The IUPAC name of 4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl fluoride (CID 58353655) is 4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl fluoride.
What is the SMILES notation for 4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl fluoride?
The canonical SMILES for 4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl fluoride is CC[C@H](c1ccc(C(=O)F)cc1)N1C(=O)C(c2ccc(F)cc2)=NC12CCC(C(C)(C)C)CC2.
What is the InChIKey of 4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl fluoride?
The InChIKey is KEZBQWUKNMDAPB-XCYFHQAXSA-N. The full InChI is InChI=1S/C28H32F2N2O2/c1-5-23(18-6-8-20(9-7-18)25(30)33)32-26(34)24(19-10-12-22(29)13-11-19)31-28(32)16-14-21(15-17-28)27(2,3)4/h6-13,21,23H,5,14-17H2,1-4H3/t21?,23-,28?/m1/s1.
What are the key properties of 4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl fluoride?
4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl fluoride has a molecular weight of 466.57 g/mol, XLogP of 6.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl fluoride is sourced from PubChem (CID 58353655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).