About [8-(2,6-difluoro-3-methylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-[5-(2-phenylethynyl)furan-2-yl]methanone
[8-(2,6-difluoro-3-methylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-[5-(2-phenylethynyl)furan-2-yl]methanone (PubChem CID 3672244) has the molecular formula C29H26F2N2O3
and a molecular weight of 488.53 g/mol. Its IUPAC name is [8-(2,6-difluoro-3-methylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-[5-(2-phenylethynyl)furan-2-yl]methanone.
Molecular Properties
| Compound Name | [8-(2,6-difluoro-3-methylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-[5-(2-phenylethynyl)furan-2-yl]methanone |
|---|
| PubChem CID | 3672244 |
|---|
| Molecular Formula | C29H26F2N2O3 |
|---|
| Molecular Weight | 488.53 g/mol |
|---|
| Exact Mass | 488.19 |
|---|
| IUPAC Name | [8-(2,6-difluoro-3-methylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-[5-(2-phenylethynyl)furan-2-yl]methanone |
|---|
| SMILES | Cc1ccc(F)c(C(=O)N2CCC3(CCN(C(=O)c4ccc(C#Cc5ccccc5)o4)C3)CC2)c1F |
|---|
| InChI | InChI=1S/C29H26F2N2O3/c1-20-7-11-23(30)25(26(20)31)28(35)32-16-13-29(14-17-32)15-18-33(19-29)27(34)24-12-10-22(36-24)9-8-21-5-3-2-4-6-21/h2-7,10-12H,13-19H2,1H3 |
|---|
| InChIKey | MMHGAVAYUMSVBV-UHFFFAOYSA-N |
|---|
| XLogP | 5.03 |
|---|
| TPSA | 53.76 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 3 |
|---|
| Rotatable Bonds | 2 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 488.53 |
| LogP ≤ 5 | 5.03 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Analyze [8-(2,6-difluoro-3-methylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-[5-(2-phenylethynyl)furan-2-yl]methanone 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 [8-(2,6-difluoro-3-methylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-[5-(2-phenylethynyl)furan-2-yl]methanone?
The IUPAC name of [8-(2,6-difluoro-3-methylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-[5-(2-phenylethynyl)furan-2-yl]methanone (CID 3672244) is [8-(2,6-difluoro-3-methylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-[5-(2-phenylethynyl)furan-2-yl]methanone.
What is the SMILES notation for [8-(2,6-difluoro-3-methylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-[5-(2-phenylethynyl)furan-2-yl]methanone?
The canonical SMILES for [8-(2,6-difluoro-3-methylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-[5-(2-phenylethynyl)furan-2-yl]methanone is Cc1ccc(F)c(C(=O)N2CCC3(CCN(C(=O)c4ccc(C#Cc5ccccc5)o4)C3)CC2)c1F.
What is the InChIKey of [8-(2,6-difluoro-3-methylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-[5-(2-phenylethynyl)furan-2-yl]methanone?
The InChIKey is MMHGAVAYUMSVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N2O3/c1-20-7-11-23(30)25(26(20)31)28(35)32-16-13-29(14-17-32)15-18-33(19-29)27(34)24-12-10-22(36-24)9-8-21-5-3-2-4-6-21/h2-7,10-12H,13-19H2,1H3.
What are the key properties of [8-(2,6-difluoro-3-methylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-[5-(2-phenylethynyl)furan-2-yl]methanone?
[8-(2,6-difluoro-3-methylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-[5-(2-phenylethynyl)furan-2-yl]methanone has a molecular weight of 488.53 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(2,6-difluoro-3-methylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-[5-(2-phenylethynyl)furan-2-yl]methanone is sourced from PubChem (CID 3672244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).