2-[[13-bromo-5-chloro-8-(2-chloro-6-fluorophenyl)-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

C21H21BrCl2FN5OSi — CID 171630236

IUPAC2-[[13-bromo-5-chloro-8-(2-chloro-6-fluorophenyl)-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
SMILESC[Si](C)(C)CCOCn1nc(Cl)c2c1-c1cc(Br)ncc1NC(c1c(F)cccc1Cl)=N2
InChIInChI=1S/C21H21BrCl2FN5OSi/c1-32(2,3)8-7-31-11-30-19-12-9-16(22)26-10-15(12)27-21(28-18(19)20(24)29-30)17-13(23)5-4-6-14(17)25/h4-6,9-10H,7-8,11H2,1-3H3,(H,27,28)
InChIKeyQJTGJDQFGOBAEA-UHFFFAOYSA-N
MW557.33 g/mol
LogP6.97
Rot. Bonds6

About 2-[[13-bromo-5-chloro-8-(2-chloro-6-fluorophenyl)-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-bromo-5-chloro-8-(2-chloro-6-fluorophenyl)-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 171630236) has the molecular formula C21H21BrCl2FN5OSi and a molecular weight of 557.33 g/mol. Its IUPAC name is 2-[[13-bromo-5-chloro-8-(2-chloro-6-fluorophenyl)-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 Name2-[[13-bromo-5-chloro-8-(2-chloro-6-fluorophenyl)-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 CID171630236
Molecular FormulaC21H21BrCl2FN5OSi
Molecular Weight557.33 g/mol
Exact Mass555.01
IUPAC Name2-[[13-bromo-5-chloro-8-(2-chloro-6-fluorophenyl)-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
SMILESC[Si](C)(C)CCOCn1nc(Cl)c2c1-c1cc(Br)ncc1NC(c1c(F)cccc1Cl)=N2
InChIInChI=1S/C21H21BrCl2FN5OSi/c1-32(2,3)8-7-31-11-30-19-12-9-16(22)26-10-15(12)27-21(28-18(19)20(24)29-30)17-13(23)5-4-6-14(17)25/h4-6,9-10H,7-8,11H2,1-3H3,(H,27,28)
InChIKeyQJTGJDQFGOBAEA-UHFFFAOYSA-N
XLogP6.97
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.33
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[13-bromo-5-chloro-8-(2-chloro-6-fluorophenyl)-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-bromo-5-chloro-8-(2-chloro-6-fluorophenyl)-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 171630236) is 2-[[13-bromo-5-chloro-8-(2-chloro-6-fluorophenyl)-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-bromo-5-chloro-8-(2-chloro-6-fluorophenyl)-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-bromo-5-chloro-8-(2-chloro-6-fluorophenyl)-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 C[Si](C)(C)CCOCn1nc(Cl)c2c1-c1cc(Br)ncc1NC(c1c(F)cccc1Cl)=N2.
What is the InChIKey of 2-[[13-bromo-5-chloro-8-(2-chloro-6-fluorophenyl)-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 QJTGJDQFGOBAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrCl2FN5OSi/c1-32(2,3)8-7-31-11-30-19-12-9-16(22)26-10-15(12)27-21(28-18(19)20(24)29-30)17-13(23)5-4-6-14(17)25/h4-6,9-10H,7-8,11H2,1-3H3,(H,27,28).
What are the key properties of 2-[[13-bromo-5-chloro-8-(2-chloro-6-fluorophenyl)-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-bromo-5-chloro-8-(2-chloro-6-fluorophenyl)-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 557.33 g/mol, XLogP of 6.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[13-bromo-5-chloro-8-(2-chloro-6-fluorophenyl)-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 171630236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).