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

C21H24Cl2FN5OSi — CID 171630145

IUPAC2-[[13-chloro-8-(2-chloro-6-fluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-3-yl]methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCn1ncc2c1-c1cc(Cl)ncc1NC(c1c(F)cccc1Cl)N2
InChIInChI=1S/C21H24Cl2FN5OSi/c1-31(2,3)8-7-30-12-29-20-13-9-18(23)25-10-16(13)27-21(28-17(20)11-26-29)19-14(22)5-4-6-15(19)24/h4-6,9-11,21,27-28H,7-8,12H2,1-3H3
InChIKeyFZCUDMRJLIHILG-UHFFFAOYSA-N
MW480.45 g/mol
LogP6.24
Rot. Bonds6

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

2-[[13-chloro-8-(2-chloro-6-fluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-3-yl]methoxy]ethyl-trimethylsilane (PubChem CID 171630145) has the molecular formula C21H24Cl2FN5OSi and a molecular weight of 480.45 g/mol. Its IUPAC name is 2-[[13-chloro-8-(2-chloro-6-fluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-3-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[13-chloro-8-(2-chloro-6-fluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-3-yl]methoxy]ethyl-trimethylsilane
PubChem CID171630145
Molecular FormulaC21H24Cl2FN5OSi
Molecular Weight480.45 g/mol
Exact Mass479.11
IUPAC Name2-[[13-chloro-8-(2-chloro-6-fluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-3-yl]methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCn1ncc2c1-c1cc(Cl)ncc1NC(c1c(F)cccc1Cl)N2
InChIInChI=1S/C21H24Cl2FN5OSi/c1-31(2,3)8-7-30-12-29-20-13-9-18(23)25-10-16(13)27-21(28-17(20)11-26-29)19-14(22)5-4-6-15(19)24/h4-6,9-11,21,27-28H,7-8,12H2,1-3H3
InChIKeyFZCUDMRJLIHILG-UHFFFAOYSA-N
XLogP6.24
TPSA64.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.45
LogP ≤ 56.24
H-Bond Donors ≤ 52
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'}

Analyze 2-[[13-chloro-8-(2-chloro-6-fluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-3-yl]methoxy]ethyl-trimethylsilane with MolForge

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Related Compounds

(S)-6-Chloro-N-[1-(4-fluorophenyl)ethyl]-4-(1-{[2-(trimethylsilyl)ethoxy]methyl}-1H-pyrazol-4-yl)pyridine-2-amine
CID 86659386
6-chloro-N-[1-(4-fluorophenyl)ethyl]-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyridin-2-amine
CID 87234941
4-[5-Chloro-8-(2-chloro-6-fluorophenyl)-2,3,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-13-yl]morpholine
CID 171069222
2-[[11,13-Dichloro-8-(2,6-difluorophenyl)-5-methyl-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 171630068
2-[[13-Bromo-5-chloro-8-(2,6-difluorophenyl)-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 171630098
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
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),4,10,12-pentaen-3-yl]methoxy]ethyl-trimethylsilane
CID 171630164
2-[[13-Chloro-8-(2-chloro-6-fluorophenyl)-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 171630195
2-[[13-Chloro-8-(2-chloro-6-fluorophenyl)-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 171630206
2-[[13-Chloro-8-(2-chloro-6-fluorophenyl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-3-yl]methoxy]ethyl-trimethylsilane
CID 171630214
2-[[13-Chloro-8-(2,6-difluorophenyl)-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 171630215
2-[[13-Chloro-11-(difluoromethyl)-8-(2,6-difluorophenyl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-3-yl]methoxy]ethyl-trimethylsilane
CID 171630228

Frequently Asked Questions

What is the IUPAC name of 2-[[13-chloro-8-(2-chloro-6-fluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-3-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[13-chloro-8-(2-chloro-6-fluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-3-yl]methoxy]ethyl-trimethylsilane (CID 171630145) is 2-[[13-chloro-8-(2-chloro-6-fluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-3-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[13-chloro-8-(2-chloro-6-fluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-3-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[13-chloro-8-(2-chloro-6-fluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-3-yl]methoxy]ethyl-trimethylsilane is C[Si](C)(C)CCOCn1ncc2c1-c1cc(Cl)ncc1NC(c1c(F)cccc1Cl)N2.
What is the InChIKey of 2-[[13-chloro-8-(2-chloro-6-fluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-3-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is FZCUDMRJLIHILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2FN5OSi/c1-31(2,3)8-7-30-12-29-20-13-9-18(23)25-10-16(13)27-21(28-17(20)11-26-29)19-14(22)5-4-6-15(19)24/h4-6,9-11,21,27-28H,7-8,12H2,1-3H3.
What are the key properties of 2-[[13-chloro-8-(2-chloro-6-fluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-3-yl]methoxy]ethyl-trimethylsilane?
2-[[13-chloro-8-(2-chloro-6-fluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-3-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 480.45 g/mol, XLogP of 6.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[13-chloro-8-(2-chloro-6-fluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-3-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 171630145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).