About N-[4-[[4-[3-(1-fluoro-1-phosphanylethyl)diazirin-3-yl]phenyl]methyl-propylcarbamoyl]phenyl]-N'-methoxyoctanediamide
N-[4-[[4-[3-(1-fluoro-1-phosphanylethyl)diazirin-3-yl]phenyl]methyl-propylcarbamoyl]phenyl]-N'-methoxyoctanediamide (PubChem CID 174192592) has the molecular formula C29H39FN5O4P
and a molecular weight of 571.63 g/mol. Its IUPAC name is N-[4-[[4-[3-(1-fluoro-1-phosphanylethyl)diazirin-3-yl]phenyl]methyl-propylcarbamoyl]phenyl]-N'-methoxyoctanediamide.
Molecular Properties
| Compound Name | N-[4-[[4-[3-(1-fluoro-1-phosphanylethyl)diazirin-3-yl]phenyl]methyl-propylcarbamoyl]phenyl]-N'-methoxyoctanediamide |
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| PubChem CID | 174192592 |
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| Molecular Formula | C29H39FN5O4P |
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| Molecular Weight | 571.63 g/mol |
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| Exact Mass | 571.27 |
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| IUPAC Name | N-[4-[[4-[3-(1-fluoro-1-phosphanylethyl)diazirin-3-yl]phenyl]methyl-propylcarbamoyl]phenyl]-N'-methoxyoctanediamide |
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| SMILES | CCCN(Cc1ccc(C2(C(C)(F)P)N=N2)cc1)C(=O)c1ccc(NC(=O)CCCCCCC(=O)NOC)cc1 |
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| InChI | InChI=1S/C29H39FN5O4P/c1-4-19-35(20-21-11-15-23(16-12-21)29(33-34-29)28(2,30)40)27(38)22-13-17-24(18-14-22)31-25(36)9-7-5-6-8-10-26(37)32-39-3/h11-18H,4-10,19-20,40H2,1-3H3,(H,31,36)(H,32,37) |
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| InChIKey | RBWMIXYZXASQAU-UHFFFAOYSA-N |
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| XLogP | 5.88 |
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| TPSA | 112.46 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 571.63 |
| LogP ≤ 5 | 5.88 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[[4-[3-(1-fluoro-1-phosphanylethyl)diazirin-3-yl]phenyl]methyl-propylcarbamoyl]phenyl]-N'-methoxyoctanediamide?
The IUPAC name of N-[4-[[4-[3-(1-fluoro-1-phosphanylethyl)diazirin-3-yl]phenyl]methyl-propylcarbamoyl]phenyl]-N'-methoxyoctanediamide (CID 174192592) is N-[4-[[4-[3-(1-fluoro-1-phosphanylethyl)diazirin-3-yl]phenyl]methyl-propylcarbamoyl]phenyl]-N'-methoxyoctanediamide.
What is the SMILES notation for N-[4-[[4-[3-(1-fluoro-1-phosphanylethyl)diazirin-3-yl]phenyl]methyl-propylcarbamoyl]phenyl]-N'-methoxyoctanediamide?
The canonical SMILES for N-[4-[[4-[3-(1-fluoro-1-phosphanylethyl)diazirin-3-yl]phenyl]methyl-propylcarbamoyl]phenyl]-N'-methoxyoctanediamide is CCCN(Cc1ccc(C2(C(C)(F)P)N=N2)cc1)C(=O)c1ccc(NC(=O)CCCCCCC(=O)NOC)cc1.
What is the InChIKey of N-[4-[[4-[3-(1-fluoro-1-phosphanylethyl)diazirin-3-yl]phenyl]methyl-propylcarbamoyl]phenyl]-N'-methoxyoctanediamide?
The InChIKey is RBWMIXYZXASQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39FN5O4P/c1-4-19-35(20-21-11-15-23(16-12-21)29(33-34-29)28(2,30)40)27(38)22-13-17-24(18-14-22)31-25(36)9-7-5-6-8-10-26(37)32-39-3/h11-18H,4-10,19-20,40H2,1-3H3,(H,31,36)(H,32,37).
What are the key properties of N-[4-[[4-[3-(1-fluoro-1-phosphanylethyl)diazirin-3-yl]phenyl]methyl-propylcarbamoyl]phenyl]-N'-methoxyoctanediamide?
N-[4-[[4-[3-(1-fluoro-1-phosphanylethyl)diazirin-3-yl]phenyl]methyl-propylcarbamoyl]phenyl]-N'-methoxyoctanediamide has a molecular weight of 571.63 g/mol, XLogP of 5.88, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[3-(1-fluoro-1-phosphanylethyl)diazirin-3-yl]phenyl]methyl-propylcarbamoyl]phenyl]-N'-methoxyoctanediamide is sourced from PubChem (CID 174192592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).