About 8-tert-butyl-2-[4-[difluoro(phosphanyl)methyl]phenyl]-4-[1-(4-methylphenyl)ethyl]-1,4-diazaspiro[4.5]dec-1-en-3-one
8-tert-butyl-2-[4-[difluoro(phosphanyl)methyl]phenyl]-4-[1-(4-methylphenyl)ethyl]-1,4-diazaspiro[4.5]dec-1-en-3-one (PubChem CID 143970791) has the molecular formula C28H35F2N2OP
and a molecular weight of 484.57 g/mol. Its IUPAC name is 8-tert-butyl-2-[4-[difluoro(phosphanyl)methyl]phenyl]-4-[1-(4-methylphenyl)ethyl]-1,4-diazaspiro[4.5]dec-1-en-3-one.
Molecular Properties
| Compound Name | 8-tert-butyl-2-[4-[difluoro(phosphanyl)methyl]phenyl]-4-[1-(4-methylphenyl)ethyl]-1,4-diazaspiro[4.5]dec-1-en-3-one |
|---|
| PubChem CID | 143970791 |
|---|
| Molecular Formula | C28H35F2N2OP |
|---|
| Molecular Weight | 484.57 g/mol |
|---|
| Exact Mass | 484.25 |
|---|
| IUPAC Name | 8-tert-butyl-2-[4-[difluoro(phosphanyl)methyl]phenyl]-4-[1-(4-methylphenyl)ethyl]-1,4-diazaspiro[4.5]dec-1-en-3-one |
|---|
| SMILES | Cc1ccc(C(C)N2C(=O)C(c3ccc(C(F)(F)P)cc3)=NC23CCC(C(C)(C)C)CC3)cc1 |
|---|
| InChI | InChI=1S/C28H35F2N2OP/c1-18-6-8-20(9-7-18)19(2)32-25(33)24(21-10-12-23(13-11-21)28(29,30)34)31-27(32)16-14-22(15-17-27)26(3,4)5/h6-13,19,22H,14-17,34H2,1-5H3 |
|---|
| InChIKey | XJYCAHJCMQQGRJ-UHFFFAOYSA-N |
|---|
| XLogP | 7.24 |
|---|
| TPSA | 32.67 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 2 |
|---|
| Rotatable Bonds | 4 |
|---|
| Heavy Atoms | 34 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 484.57 |
| LogP ≤ 5 | 7.24 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
|---|
Analyze 8-tert-butyl-2-[4-[difluoro(phosphanyl)methyl]phenyl]-4-[1-(4-methylphenyl)ethyl]-1,4-diazaspiro[4.5]dec-1-en-3-one 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-tert-butyl-2-[4-[difluoro(phosphanyl)methyl]phenyl]-4-[1-(4-methylphenyl)ethyl]-1,4-diazaspiro[4.5]dec-1-en-3-one?
The IUPAC name of 8-tert-butyl-2-[4-[difluoro(phosphanyl)methyl]phenyl]-4-[1-(4-methylphenyl)ethyl]-1,4-diazaspiro[4.5]dec-1-en-3-one (CID 143970791) is 8-tert-butyl-2-[4-[difluoro(phosphanyl)methyl]phenyl]-4-[1-(4-methylphenyl)ethyl]-1,4-diazaspiro[4.5]dec-1-en-3-one.
What is the SMILES notation for 8-tert-butyl-2-[4-[difluoro(phosphanyl)methyl]phenyl]-4-[1-(4-methylphenyl)ethyl]-1,4-diazaspiro[4.5]dec-1-en-3-one?
The canonical SMILES for 8-tert-butyl-2-[4-[difluoro(phosphanyl)methyl]phenyl]-4-[1-(4-methylphenyl)ethyl]-1,4-diazaspiro[4.5]dec-1-en-3-one is Cc1ccc(C(C)N2C(=O)C(c3ccc(C(F)(F)P)cc3)=NC23CCC(C(C)(C)C)CC3)cc1.
What is the InChIKey of 8-tert-butyl-2-[4-[difluoro(phosphanyl)methyl]phenyl]-4-[1-(4-methylphenyl)ethyl]-1,4-diazaspiro[4.5]dec-1-en-3-one?
The InChIKey is XJYCAHJCMQQGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F2N2OP/c1-18-6-8-20(9-7-18)19(2)32-25(33)24(21-10-12-23(13-11-21)28(29,30)34)31-27(32)16-14-22(15-17-27)26(3,4)5/h6-13,19,22H,14-17,34H2,1-5H3.
What are the key properties of 8-tert-butyl-2-[4-[difluoro(phosphanyl)methyl]phenyl]-4-[1-(4-methylphenyl)ethyl]-1,4-diazaspiro[4.5]dec-1-en-3-one?
8-tert-butyl-2-[4-[difluoro(phosphanyl)methyl]phenyl]-4-[1-(4-methylphenyl)ethyl]-1,4-diazaspiro[4.5]dec-1-en-3-one has a molecular weight of 484.57 g/mol, XLogP of 7.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-2-[4-[difluoro(phosphanyl)methyl]phenyl]-4-[1-(4-methylphenyl)ethyl]-1,4-diazaspiro[4.5]dec-1-en-3-one is sourced from PubChem (CID 143970791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).