[3-[5-(4-fluorophenyl)-2-methylphenyl]-8-(hydroxymethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate

C28H32FNO4 — CID 58283745

IUPAC[3-[5-(4-fluorophenyl)-2-methylphenyl]-8-(hydroxymethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate
SMILESCc1ccc(-c2ccc(F)cc2)cc1C1=C(OC(=O)C(C)(C)C)C2(CCC(CO)CC2)NC1=O
InChIInChI=1S/C28H32FNO4/c1-17-5-6-20(19-7-9-21(29)10-8-19)15-22(17)23-24(34-26(33)27(2,3)4)28(30-25(23)32)13-11-18(16-31)12-14-28/h5-10,15,18,31H,11-14,16H2,1-4H3,(H,30,32)
InChIKeyFIDLXZRIOVYJCR-UHFFFAOYSA-N
MW465.57 g/mol
LogP5.15
Rot. Bonds4

About [3-[5-(4-fluorophenyl)-2-methylphenyl]-8-(hydroxymethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate

[3-[5-(4-fluorophenyl)-2-methylphenyl]-8-(hydroxymethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate (PubChem CID 58283745) has the molecular formula C28H32FNO4 and a molecular weight of 465.57 g/mol. Its IUPAC name is [3-[5-(4-fluorophenyl)-2-methylphenyl]-8-(hydroxymethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-[5-(4-fluorophenyl)-2-methylphenyl]-8-(hydroxymethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate
PubChem CID58283745
Molecular FormulaC28H32FNO4
Molecular Weight465.57 g/mol
Exact Mass465.23
IUPAC Name[3-[5-(4-fluorophenyl)-2-methylphenyl]-8-(hydroxymethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate
SMILESCc1ccc(-c2ccc(F)cc2)cc1C1=C(OC(=O)C(C)(C)C)C2(CCC(CO)CC2)NC1=O
InChIInChI=1S/C28H32FNO4/c1-17-5-6-20(19-7-9-21(29)10-8-19)15-22(17)23-24(34-26(33)27(2,3)4)28(30-25(23)32)13-11-18(16-31)12-14-28/h5-10,15,18,31H,11-14,16H2,1-4H3,(H,30,32)
InChIKeyFIDLXZRIOVYJCR-UHFFFAOYSA-N
XLogP5.15
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.57
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[5-(4-fluorophenyl)-2-methylphenyl]-8-(hydroxymethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate?
The IUPAC name of [3-[5-(4-fluorophenyl)-2-methylphenyl]-8-(hydroxymethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate (CID 58283745) is [3-[5-(4-fluorophenyl)-2-methylphenyl]-8-(hydroxymethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-[5-(4-fluorophenyl)-2-methylphenyl]-8-(hydroxymethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [3-[5-(4-fluorophenyl)-2-methylphenyl]-8-(hydroxymethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate is Cc1ccc(-c2ccc(F)cc2)cc1C1=C(OC(=O)C(C)(C)C)C2(CCC(CO)CC2)NC1=O.
What is the InChIKey of [3-[5-(4-fluorophenyl)-2-methylphenyl]-8-(hydroxymethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate?
The InChIKey is FIDLXZRIOVYJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FNO4/c1-17-5-6-20(19-7-9-21(29)10-8-19)15-22(17)23-24(34-26(33)27(2,3)4)28(30-25(23)32)13-11-18(16-31)12-14-28/h5-10,15,18,31H,11-14,16H2,1-4H3,(H,30,32).
What are the key properties of [3-[5-(4-fluorophenyl)-2-methylphenyl]-8-(hydroxymethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate?
[3-[5-(4-fluorophenyl)-2-methylphenyl]-8-(hydroxymethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate has a molecular weight of 465.57 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(4-fluorophenyl)-2-methylphenyl]-8-(hydroxymethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 58283745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).