2-[[13-chloro-8-(2,6-difluorophenyl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane

C22H24ClF2N5OSi — CID 171630118

About 2-[[13-chloro-8-(2,6-difluorophenyl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane

2-[[13-chloro-8-(2,6-difluorophenyl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane (PubChem CID 171630118) has the molecular formula C22H24ClF2N5OSi and a molecular weight of 476.00 g/mol. Its IUPAC name is 2-[[13-chloro-8-(2,6-difluorophenyl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

• Compound Name: 2-[[13-chloro-8-(2,6-difluorophenyl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane
• PubChem CID: 171630118
• Molecular Formula: C22H24ClF2N5OSi
• Molecular Weight: 476.00 g/mol
• Exact Mass: 475.14
• IUPAC Name: 2-[[13-chloro-8-(2,6-difluorophenyl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane
• SMILES: Cc1nn(COCC[Si](C)(C)C)c2c1N=C(c1c(F)cccc1F)Nc1cnc(Cl)cc1-2
• InChI: InChI=1S/C22H24ClF2N5OSi/c1-13-20-21(30(29-13)12-31-8-9-32(2,3)4)14-10-18(23)26-11-17(14)27-22(28-20)19-15(24)6-5-7-16(19)25/h5-7,10-11H,8-9,12H2,1-4H3,(H,27,28)
• InChIKey: AFZICTZBUYRGOR-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 64.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.00
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
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-[[13-chloro-8-(2,6-difluorophenyl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane?

The IUPAC name of 2-[[13-chloro-8-(2,6-difluorophenyl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane (CID 171630118) is 2-[[13-chloro-8-(2,6-difluorophenyl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane.

What is the SMILES notation for 2-[[13-chloro-8-(2,6-difluorophenyl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane?

The canonical SMILES for 2-[[13-chloro-8-(2,6-difluorophenyl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane is Cc1nn(COCC[Si](C)(C)C)c2c1N=C(c1c(F)cccc1F)Nc1cnc(Cl)cc1-2.

What is the InChIKey of 2-[[13-chloro-8-(2,6-difluorophenyl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane?

The InChIKey is AFZICTZBUYRGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF2N5OSi/c1-13-20-21(30(29-13)12-31-8-9-32(2,3)4)14-10-18(23)26-11-17(14)27-22(28-20)19-15(24)6-5-7-16(19)25/h5-7,10-11H,8-9,12H2,1-4H3,(H,27,28).

What are the key properties of 2-[[13-chloro-8-(2,6-difluorophenyl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane?

2-[[13-chloro-8-(2,6-difluorophenyl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 476.00 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[13-chloro-8-(2,6-difluorophenyl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 171630118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).