2-[[8-(2,6-difluorophenyl)-13-(3,6-dihydro-2H-pyran-4-yl)-5,11-dimethyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane

C28H33F2N5O2Si — CID 171630076

IUPAC2-[[8-(2,6-difluorophenyl)-13-(3,6-dihydro-2H-pyran-4-yl)-5,11-dimethyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane
SMILESCc1nc(C2=CCOCC2)cc2c1N=C(c1c(F)cccc1F)Nc1c(C)nn(COCC[Si](C)(C)C)c1-2
InChIInChI=1S/C28H33F2N5O2Si/c1-17-25-20(15-23(31-17)19-9-11-36-12-10-19)27-26(18(2)34-35(27)16-37-13-14-38(3,4)5)33-28(32-25)24-21(29)7-6-8-22(24)30/h6-9,15H,10-14,16H2,1-5H3,(H,32,33)
InChIKeyHDQXMOBUSZZZLM-UHFFFAOYSA-N
MW537.69 g/mol
LogP6.46
Rot. Bonds7

About 2-[[8-(2,6-difluorophenyl)-13-(3,6-dihydro-2H-pyran-4-yl)-5,11-dimethyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane

2-[[8-(2,6-difluorophenyl)-13-(3,6-dihydro-2H-pyran-4-yl)-5,11-dimethyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane (PubChem CID 171630076) has the molecular formula C28H33F2N5O2Si and a molecular weight of 537.69 g/mol. Its IUPAC name is 2-[[8-(2,6-difluorophenyl)-13-(3,6-dihydro-2H-pyran-4-yl)-5,11-dimethyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[8-(2,6-difluorophenyl)-13-(3,6-dihydro-2H-pyran-4-yl)-5,11-dimethyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane
PubChem CID171630076
Molecular FormulaC28H33F2N5O2Si
Molecular Weight537.69 g/mol
Exact Mass537.24
IUPAC Name2-[[8-(2,6-difluorophenyl)-13-(3,6-dihydro-2H-pyran-4-yl)-5,11-dimethyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane
SMILESCc1nc(C2=CCOCC2)cc2c1N=C(c1c(F)cccc1F)Nc1c(C)nn(COCC[Si](C)(C)C)c1-2
InChIInChI=1S/C28H33F2N5O2Si/c1-17-25-20(15-23(31-17)19-9-11-36-12-10-19)27-26(18(2)34-35(27)16-37-13-14-38(3,4)5)33-28(32-25)24-21(29)7-6-8-22(24)30/h6-9,15H,10-14,16H2,1-5H3,(H,32,33)
InChIKeyHDQXMOBUSZZZLM-UHFFFAOYSA-N
XLogP6.46
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.69
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-[[8-(2,6-difluorophenyl)-13-(3,6-dihydro-2H-pyran-4-yl)-5,11-dimethyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[8-(2,6-difluorophenyl)-13-(3,6-dihydro-2H-pyran-4-yl)-5,11-dimethyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane (CID 171630076) is 2-[[8-(2,6-difluorophenyl)-13-(3,6-dihydro-2H-pyran-4-yl)-5,11-dimethyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[8-(2,6-difluorophenyl)-13-(3,6-dihydro-2H-pyran-4-yl)-5,11-dimethyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[8-(2,6-difluorophenyl)-13-(3,6-dihydro-2H-pyran-4-yl)-5,11-dimethyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane is Cc1nc(C2=CCOCC2)cc2c1N=C(c1c(F)cccc1F)Nc1c(C)nn(COCC[Si](C)(C)C)c1-2.
What is the InChIKey of 2-[[8-(2,6-difluorophenyl)-13-(3,6-dihydro-2H-pyran-4-yl)-5,11-dimethyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is HDQXMOBUSZZZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N5O2Si/c1-17-25-20(15-23(31-17)19-9-11-36-12-10-19)27-26(18(2)34-35(27)16-37-13-14-38(3,4)5)33-28(32-25)24-21(29)7-6-8-22(24)30/h6-9,15H,10-14,16H2,1-5H3,(H,32,33).
What are the key properties of 2-[[8-(2,6-difluorophenyl)-13-(3,6-dihydro-2H-pyran-4-yl)-5,11-dimethyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane?
2-[[8-(2,6-difluorophenyl)-13-(3,6-dihydro-2H-pyran-4-yl)-5,11-dimethyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 537.69 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-(2,6-difluorophenyl)-13-(3,6-dihydro-2H-pyran-4-yl)-5,11-dimethyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 171630076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).