2-[[14-chloro-8-(2,6-difluorophenyl)-5-methyl-3,4,7,9,13-pentazatetracyclo[7.6.1.02,6.012,16]hexadeca-1(15),2(6),4,7,12(16),13-hexaen-3-yl]methoxy]ethyl-trimethylsilane
C24H26ClF2N5OSi — CID 171630166
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[[14-chloro-8-(2,6-difluorophenyl)-5-methyl-3,4,7,9,13-pentazatetracyclo[7.6.1.02,6.012,16]hexadeca-1(15),2(6),4,7,12(16),13-hexaen-3-yl]methoxy]ethyl-trimethylsilane
SMILESCc1nn(COCC[Si](C)(C)C)c2c1N=C(c1c(F)cccc1F)N1CCc3nc(Cl)cc-2c31
InChIInChI=1S/C24H26ClF2N5OSi/c1-14-21-23(32(30-14)13-33-10-11-34(2,3)4)15-12-19(25)28-18-8-9-31(22(15)18)24(29-21)20-16(26)6-5-7-17(20)27/h5-7,12H,8-11,13H2,1-4H3
InChIKeyIMNSGJYITBIIDT-UHFFFAOYSA-N
MW502.04 g/mol
LogP5.95
Rot. Bonds6
About 2-[[14-chloro-8-(2,6-difluorophenyl)-5-methyl-3,4,7,9,13-pentazatetracyclo[7.6.1.02,6.012,16]hexadeca-1(15),2(6),4,7,12(16),13-hexaen-3-yl]methoxy]ethyl-trimethylsilane
2-[[14-chloro-8-(2,6-difluorophenyl)-5-methyl-3,4,7,9,13-pentazatetracyclo[7.6.1.02,6.012,16]hexadeca-1(15),2(6),4,7,12(16),13-hexaen-3-yl]methoxy]ethyl-trimethylsilane (PubChem CID 171630166) has the molecular formula C24H26ClF2N5OSi and a molecular weight of 502.04 g/mol. Its IUPAC name is 2-[[14-chloro-8-(2,6-difluorophenyl)-5-methyl-3,4,7,9,13-pentazatetracyclo[7.6.1.02,6.012,16]hexadeca-1(15),2(6),4,7,12(16),13-hexaen-3-yl]methoxy]ethyl-trimethylsilane.
Molecular Properties
| Compound Name | 2-[[14-chloro-8-(2,6-difluorophenyl)-5-methyl-3,4,7,9,13-pentazatetracyclo[7.6.1.02,6.012,16]hexadeca-1(15),2(6),4,7,12(16),13-hexaen-3-yl]methoxy]ethyl-trimethylsilane |
|---|---|
| PubChem CID | 171630166 |
| Molecular Formula | C24H26ClF2N5OSi |
| Molecular Weight | 502.04 g/mol |
| Exact Mass | 501.16 |
| IUPAC Name | 2-[[14-chloro-8-(2,6-difluorophenyl)-5-methyl-3,4,7,9,13-pentazatetracyclo[7.6.1.02,6.012,16]hexadeca-1(15),2(6),4,7,12(16),13-hexaen-3-yl]methoxy]ethyl-trimethylsilane |
| SMILES | Cc1nn(COCC[Si](C)(C)C)c2c1N=C(c1c(F)cccc1F)N1CCc3nc(Cl)cc-2c31 |
| InChI | InChI=1S/C24H26ClF2N5OSi/c1-14-21-23(32(30-14)13-33-10-11-34(2,3)4)15-12-19(25)28-18-8-9-31(22(15)18)24(29-21)20-16(26)6-5-7-17(20)27/h5-7,12H,8-11,13H2,1-4H3 |
| InChIKey | IMNSGJYITBIIDT-UHFFFAOYSA-N |
| XLogP | 5.95 |
| TPSA | 55.54 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 34 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 502.04 |
| LogP ≤ 5 | 5.95 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-[[14-chloro-8-(2,6-difluorophenyl)-5-methyl-3,4,7,9,13-pentazatetracyclo[7.6.1.02,6.012,16]hexadeca-1(15),2(6),4,7,12(16),13-hexaen-3-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[14-chloro-8-(2,6-difluorophenyl)-5-methyl-3,4,7,9,13-pentazatetracyclo[7.6.1.02,6.012,16]hexadeca-1(15),2(6),4,7,12(16),13-hexaen-3-yl]methoxy]ethyl-trimethylsilane (CID 171630166) is 2-[[14-chloro-8-(2,6-difluorophenyl)-5-methyl-3,4,7,9,13-pentazatetracyclo[7.6.1.02,6.012,16]hexadeca-1(15),2(6),4,7,12(16),13-hexaen-3-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[14-chloro-8-(2,6-difluorophenyl)-5-methyl-3,4,7,9,13-pentazatetracyclo[7.6.1.02,6.012,16]hexadeca-1(15),2(6),4,7,12(16),13-hexaen-3-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[14-chloro-8-(2,6-difluorophenyl)-5-methyl-3,4,7,9,13-pentazatetracyclo[7.6.1.02,6.012,16]hexadeca-1(15),2(6),4,7,12(16),13-hexaen-3-yl]methoxy]ethyl-trimethylsilane is Cc1nn(COCC[Si](C)(C)C)c2c1N=C(c1c(F)cccc1F)N1CCc3nc(Cl)cc-2c31.
What is the InChIKey of 2-[[14-chloro-8-(2,6-difluorophenyl)-5-methyl-3,4,7,9,13-pentazatetracyclo[7.6.1.02,6.012,16]hexadeca-1(15),2(6),4,7,12(16),13-hexaen-3-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is IMNSGJYITBIIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF2N5OSi/c1-14-21-23(32(30-14)13-33-10-11-34(2,3)4)15-12-19(25)28-18-8-9-31(22(15)18)24(29-21)20-16(26)6-5-7-17(20)27/h5-7,12H,8-11,13H2,1-4H3.
What are the key properties of 2-[[14-chloro-8-(2,6-difluorophenyl)-5-methyl-3,4,7,9,13-pentazatetracyclo[7.6.1.02,6.012,16]hexadeca-1(15),2(6),4,7,12(16),13-hexaen-3-yl]methoxy]ethyl-trimethylsilane?
2-[[14-chloro-8-(2,6-difluorophenyl)-5-methyl-3,4,7,9,13-pentazatetracyclo[7.6.1.02,6.012,16]hexadeca-1(15),2(6),4,7,12(16),13-hexaen-3-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 502.04 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[14-chloro-8-(2,6-difluorophenyl)-5-methyl-3,4,7,9,13-pentazatetracyclo[7.6.1.02,6.012,16]hexadeca-1(15),2(6),4,7,12(16),13-hexaen-3-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 171630166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 171630166 — identifiers, structure, computed properties (public domain)
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