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

C22H26Cl2FN5OSi — CID 171630214

IUPAC2-[[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
SMILESCc1nn(COCC[Si](C)(C)C)c2c1NC(c1c(F)cccc1Cl)Nc1cnc(Cl)cc1-2
InChIInChI=1S/C22H26Cl2FN5OSi/c1-13-20-21(30(29-13)12-31-8-9-32(2,3)4)14-10-18(24)26-11-17(14)27-22(28-20)19-15(23)6-5-7-16(19)25/h5-7,10-11,22,27-28H,8-9,12H2,1-4H3
InChIKeyFMYIGNSPPIBSRJ-UHFFFAOYSA-N
MW494.47 g/mol
LogP6.55
Rot. Bonds6

About 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

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 (PubChem CID 171630214) has the molecular formula C22H26Cl2FN5OSi and a molecular weight of 494.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID171630214
Molecular FormulaC22H26Cl2FN5OSi
Molecular Weight494.47 g/mol
Exact Mass493.13
IUPAC Name2-[[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
SMILESCc1nn(COCC[Si](C)(C)C)c2c1NC(c1c(F)cccc1Cl)Nc1cnc(Cl)cc1-2
InChIInChI=1S/C22H26Cl2FN5OSi/c1-13-20-21(30(29-13)12-31-8-9-32(2,3)4)14-10-18(24)26-11-17(14)27-22(28-20)19-15(23)6-5-7-16(19)25/h5-7,10-11,22,27-28H,8-9,12H2,1-4H3
InChIKeyFMYIGNSPPIBSRJ-UHFFFAOYSA-N
XLogP6.55
TPSA64.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.47
LogP ≤ 56.55
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'}

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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-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
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-(2,6-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)-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nn(COCC[Si](C)(C)C)c2c1NC(c1c(F)cccc1Cl)Nc1cnc(Cl)cc1-2.
What is the InChIKey of 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?
The InChIKey is FMYIGNSPPIBSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2FN5OSi/c1-13-20-21(30(29-13)12-31-8-9-32(2,3)4)14-10-18(24)26-11-17(14)27-22(28-20)19-15(23)6-5-7-16(19)25/h5-7,10-11,22,27-28H,8-9,12H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 494.47 g/mol, XLogP of 6.55, 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)-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 is sourced from PubChem (CID 171630214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).