methyl 1-ethyl-8-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

C22H27FN4O3 — CID 45167830

IUPACmethyl 1-ethyl-8-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
SMILESCCN1C(=O)CC(C(=O)OC)C12CCN(Cc1cnn(-c3ccc(F)cc3)c1)CC2
InChIInChI=1S/C22H27FN4O3/c1-3-26-20(28)12-19(21(29)30-2)22(26)8-10-25(11-9-22)14-16-13-24-27(15-16)18-6-4-17(23)5-7-18/h4-7,13,15,19H,3,8-12,14H2,1-2H3
InChIKeyCJGFMSQOSOKZEL-UHFFFAOYSA-N
MW414.48 g/mol
LogP2.39
Rot. Bonds5

About methyl 1-ethyl-8-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

methyl 1-ethyl-8-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate (PubChem CID 45167830) has the molecular formula C22H27FN4O3 and a molecular weight of 414.48 g/mol. Its IUPAC name is methyl 1-ethyl-8-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-ethyl-8-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
PubChem CID45167830
Molecular FormulaC22H27FN4O3
Molecular Weight414.48 g/mol
Exact Mass414.21
IUPAC Namemethyl 1-ethyl-8-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
SMILESCCN1C(=O)CC(C(=O)OC)C12CCN(Cc1cnn(-c3ccc(F)cc3)c1)CC2
InChIInChI=1S/C22H27FN4O3/c1-3-26-20(28)12-19(21(29)30-2)22(26)8-10-25(11-9-22)14-16-13-24-27(15-16)18-6-4-17(23)5-7-18/h4-7,13,15,19H,3,8-12,14H2,1-2H3
InChIKeyCJGFMSQOSOKZEL-UHFFFAOYSA-N
XLogP2.39
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-ethyl-8-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate?
The IUPAC name of methyl 1-ethyl-8-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate (CID 45167830) is methyl 1-ethyl-8-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate.
What is the SMILES notation for methyl 1-ethyl-8-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate?
The canonical SMILES for methyl 1-ethyl-8-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate is CCN1C(=O)CC(C(=O)OC)C12CCN(Cc1cnn(-c3ccc(F)cc3)c1)CC2.
What is the InChIKey of methyl 1-ethyl-8-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate?
The InChIKey is CJGFMSQOSOKZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O3/c1-3-26-20(28)12-19(21(29)30-2)22(26)8-10-25(11-9-22)14-16-13-24-27(15-16)18-6-4-17(23)5-7-18/h4-7,13,15,19H,3,8-12,14H2,1-2H3.
What are the key properties of methyl 1-ethyl-8-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate?
methyl 1-ethyl-8-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate has a molecular weight of 414.48 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-ethyl-8-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate is sourced from PubChem (CID 45167830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).