[13-chloro-8-(2,6-difluorophenyl)-3-(2-trimethylsilylethoxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-5-yl]methanol

C22H24ClF2N5O2Si — CID 171630322

About [13-chloro-8-(2,6-difluorophenyl)-3-(2-trimethylsilylethoxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-5-yl]methanol

[13-chloro-8-(2,6-difluorophenyl)-3-(2-trimethylsilylethoxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-5-yl]methanol (PubChem CID 171630322) has the molecular formula C22H24ClF2N5O2Si and a molecular weight of 492.00 g/mol. Its IUPAC name is [13-chloro-8-(2,6-difluorophenyl)-3-(2-trimethylsilylethoxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-5-yl]methanol.

Molecular Properties

• Compound Name: [13-chloro-8-(2,6-difluorophenyl)-3-(2-trimethylsilylethoxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-5-yl]methanol
• PubChem CID: 171630322
• Molecular Formula: C22H24ClF2N5O2Si
• Molecular Weight: 492.00 g/mol
• Exact Mass: 491.14
• IUPAC Name: [13-chloro-8-(2,6-difluorophenyl)-3-(2-trimethylsilylethoxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-5-yl]methanol
• SMILES: C[Si](C)(C)CCOCn1nc(CO)c2c1-c1cc(Cl)ncc1NC(c1c(F)cccc1F)=N2
• InChI: InChI=1S/C22H24ClF2N5O2Si/c1-33(2,3)8-7-32-12-30-21-13-9-18(23)26-10-16(13)27-22(28-20(21)17(11-31)29-30)19-14(24)5-4-6-15(19)25/h4-6,9-10,31H,7-8,11-12H2,1-3H3,(H,27,28)
• InChIKey: UKKWMTWGSMJJJW-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 84.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.00
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of [13-chloro-8-(2,6-difluorophenyl)-3-(2-trimethylsilylethoxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-5-yl]methanol?

The IUPAC name of [13-chloro-8-(2,6-difluorophenyl)-3-(2-trimethylsilylethoxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-5-yl]methanol (CID 171630322) is [13-chloro-8-(2,6-difluorophenyl)-3-(2-trimethylsilylethoxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-5-yl]methanol.

What is the SMILES notation for [13-chloro-8-(2,6-difluorophenyl)-3-(2-trimethylsilylethoxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-5-yl]methanol?

The canonical SMILES for [13-chloro-8-(2,6-difluorophenyl)-3-(2-trimethylsilylethoxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-5-yl]methanol is C[Si](C)(C)CCOCn1nc(CO)c2c1-c1cc(Cl)ncc1NC(c1c(F)cccc1F)=N2.

What is the InChIKey of [13-chloro-8-(2,6-difluorophenyl)-3-(2-trimethylsilylethoxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-5-yl]methanol?

The InChIKey is UKKWMTWGSMJJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF2N5O2Si/c1-33(2,3)8-7-32-12-30-21-13-9-18(23)26-10-16(13)27-22(28-20(21)17(11-31)29-30)19-14(24)5-4-6-15(19)25/h4-6,9-10,31H,7-8,11-12H2,1-3H3,(H,27,28).

What are the key properties of [13-chloro-8-(2,6-difluorophenyl)-3-(2-trimethylsilylethoxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-5-yl]methanol?

[13-chloro-8-(2,6-difluorophenyl)-3-(2-trimethylsilylethoxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-5-yl]methanol has a molecular weight of 492.00 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [13-chloro-8-(2,6-difluorophenyl)-3-(2-trimethylsilylethoxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-5-yl]methanol is sourced from PubChem (CID 171630322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).