2-[(4-bromo-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane

C16H20BrN3OSi — CID 58364943

IUPAC2-[(4-bromo-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCn1c2cnc(Br)cc2c2cccnc21
InChIInChI=1S/C16H20BrN3OSi/c1-22(2,3)8-7-21-11-20-14-10-19-15(17)9-13(14)12-5-4-6-18-16(12)20/h4-6,9-10H,7-8,11H2,1-3H3
InChIKeyZFQUCARQXZTGER-UHFFFAOYSA-N
MW378.35 g/mol
LogP4.66
Rot. Bonds5

About 2-[(4-bromo-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane

2-[(4-bromo-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane (PubChem CID 58364943) has the molecular formula C16H20BrN3OSi and a molecular weight of 378.35 g/mol. Its IUPAC name is 2-[(4-bromo-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[(4-bromo-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane
PubChem CID58364943
Molecular FormulaC16H20BrN3OSi
Molecular Weight378.35 g/mol
Exact Mass377.06
IUPAC Name2-[(4-bromo-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCn1c2cnc(Br)cc2c2cccnc21
InChIInChI=1S/C16H20BrN3OSi/c1-22(2,3)8-7-21-11-20-14-10-19-15(17)9-13(14)12-5-4-6-18-16(12)20/h4-6,9-10H,7-8,11H2,1-3H3
InChIKeyZFQUCARQXZTGER-UHFFFAOYSA-N
XLogP4.66
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(4-bromo-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[(4-bromo-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane (CID 58364943) is 2-[(4-bromo-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[(4-bromo-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[(4-bromo-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane is C[Si](C)(C)CCOCn1c2cnc(Br)cc2c2cccnc21.
What is the InChIKey of 2-[(4-bromo-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane?
The InChIKey is ZFQUCARQXZTGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3OSi/c1-22(2,3)8-7-21-11-20-14-10-19-15(17)9-13(14)12-5-4-6-18-16(12)20/h4-6,9-10H,7-8,11H2,1-3H3.
What are the key properties of 2-[(4-bromo-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane?
2-[(4-bromo-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane has a molecular weight of 378.35 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 58364943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).