9-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N-(3-fluorophenyl)-2,9-diazaspiro[5.5]undecane-2-carboxamide

C22H27FN4O3 — CID 3234036

IUPAC9-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N-(3-fluorophenyl)-2,9-diazaspiro[5.5]undecane-2-carboxamide
SMILESCc1noc(C)c1C(=O)N1CCC2(CCCN(C(=O)Nc3cccc(F)c3)C2)CC1
InChIInChI=1S/C22H27FN4O3/c1-15-19(16(2)30-25-15)20(28)26-11-8-22(9-12-26)7-4-10-27(14-22)21(29)24-18-6-3-5-17(23)13-18/h3,5-6,13H,4,7-12,14H2,1-2H3,(H,24,29)
InChIKeyJEXPIPYAMSQYLX-UHFFFAOYSA-N
MW414.48 g/mol
LogP3.98
Rot. Bonds2

About 9-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N-(3-fluorophenyl)-2,9-diazaspiro[5.5]undecane-2-carboxamide

9-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N-(3-fluorophenyl)-2,9-diazaspiro[5.5]undecane-2-carboxamide (PubChem CID 3234036) has the molecular formula C22H27FN4O3 and a molecular weight of 414.48 g/mol. Its IUPAC name is 9-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N-(3-fluorophenyl)-2,9-diazaspiro[5.5]undecane-2-carboxamide.

Molecular Properties

Compound Name9-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N-(3-fluorophenyl)-2,9-diazaspiro[5.5]undecane-2-carboxamide
PubChem CID3234036
Molecular FormulaC22H27FN4O3
Molecular Weight414.48 g/mol
Exact Mass414.21
IUPAC Name9-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N-(3-fluorophenyl)-2,9-diazaspiro[5.5]undecane-2-carboxamide
SMILESCc1noc(C)c1C(=O)N1CCC2(CCCN(C(=O)Nc3cccc(F)c3)C2)CC1
InChIInChI=1S/C22H27FN4O3/c1-15-19(16(2)30-25-15)20(28)26-11-8-22(9-12-26)7-4-10-27(14-22)21(29)24-18-6-3-5-17(23)13-18/h3,5-6,13H,4,7-12,14H2,1-2H3,(H,24,29)
InChIKeyJEXPIPYAMSQYLX-UHFFFAOYSA-N
XLogP3.98
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 9-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N-(3-fluorophenyl)-2,9-diazaspiro[5.5]undecane-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N-(3-fluorophenyl)-2,9-diazaspiro[5.5]undecane-2-carboxamide?
The IUPAC name of 9-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N-(3-fluorophenyl)-2,9-diazaspiro[5.5]undecane-2-carboxamide (CID 3234036) is 9-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N-(3-fluorophenyl)-2,9-diazaspiro[5.5]undecane-2-carboxamide.
What is the SMILES notation for 9-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N-(3-fluorophenyl)-2,9-diazaspiro[5.5]undecane-2-carboxamide?
The canonical SMILES for 9-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N-(3-fluorophenyl)-2,9-diazaspiro[5.5]undecane-2-carboxamide is Cc1noc(C)c1C(=O)N1CCC2(CCCN(C(=O)Nc3cccc(F)c3)C2)CC1.
What is the InChIKey of 9-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N-(3-fluorophenyl)-2,9-diazaspiro[5.5]undecane-2-carboxamide?
The InChIKey is JEXPIPYAMSQYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O3/c1-15-19(16(2)30-25-15)20(28)26-11-8-22(9-12-26)7-4-10-27(14-22)21(29)24-18-6-3-5-17(23)13-18/h3,5-6,13H,4,7-12,14H2,1-2H3,(H,24,29).
What are the key properties of 9-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N-(3-fluorophenyl)-2,9-diazaspiro[5.5]undecane-2-carboxamide?
9-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N-(3-fluorophenyl)-2,9-diazaspiro[5.5]undecane-2-carboxamide has a molecular weight of 414.48 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N-(3-fluorophenyl)-2,9-diazaspiro[5.5]undecane-2-carboxamide is sourced from PubChem (CID 3234036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).