2-[13-chloro-8-(2,6-difluorophenyl)-5-methyl-3-(2-trimethylsilylethoxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-11-yl]ethanol

C24H28ClF2N5O2Si — CID 171630225

IUPAC2-[13-chloro-8-(2,6-difluorophenyl)-5-methyl-3-(2-trimethylsilylethoxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-11-yl]ethanol
SMILESCc1nn(COCC[Si](C)(C)C)c2c1NC(c1c(F)cccc1F)=Nc1c-2cc(Cl)nc1CCO
InChIInChI=1S/C24H28ClF2N5O2Si/c1-14-21-23(32(31-14)13-34-10-11-35(2,3)4)15-12-19(25)28-18(8-9-33)22(15)30-24(29-21)20-16(26)6-5-7-17(20)27/h5-7,12,33H,8-11,13H2,1-4H3,(H,29,30)
InChIKeyHBVDYNYUXFMPAA-UHFFFAOYSA-N
MW520.06 g/mol
LogP5.54
Rot. Bonds8

About 2-[13-chloro-8-(2,6-difluorophenyl)-5-methyl-3-(2-trimethylsilylethoxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-11-yl]ethanol

2-[13-chloro-8-(2,6-difluorophenyl)-5-methyl-3-(2-trimethylsilylethoxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-11-yl]ethanol (PubChem CID 171630225) has the molecular formula C24H28ClF2N5O2Si and a molecular weight of 520.06 g/mol. Its IUPAC name is 2-[13-chloro-8-(2,6-difluorophenyl)-5-methyl-3-(2-trimethylsilylethoxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-11-yl]ethanol.

Molecular Properties

Compound Name2-[13-chloro-8-(2,6-difluorophenyl)-5-methyl-3-(2-trimethylsilylethoxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-11-yl]ethanol
PubChem CID171630225
Molecular FormulaC24H28ClF2N5O2Si
Molecular Weight520.06 g/mol
Exact Mass519.17
IUPAC Name2-[13-chloro-8-(2,6-difluorophenyl)-5-methyl-3-(2-trimethylsilylethoxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-11-yl]ethanol
SMILESCc1nn(COCC[Si](C)(C)C)c2c1NC(c1c(F)cccc1F)=Nc1c-2cc(Cl)nc1CCO
InChIInChI=1S/C24H28ClF2N5O2Si/c1-14-21-23(32(31-14)13-34-10-11-35(2,3)4)15-12-19(25)28-18(8-9-33)22(15)30-24(29-21)20-16(26)6-5-7-17(20)27/h5-7,12,33H,8-11,13H2,1-4H3,(H,29,30)
InChIKeyHBVDYNYUXFMPAA-UHFFFAOYSA-N
XLogP5.54
TPSA84.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.06
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[13-chloro-8-(2,6-difluorophenyl)-5-methyl-3-(2-trimethylsilylethoxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-11-yl]ethanol?
The IUPAC name of 2-[13-chloro-8-(2,6-difluorophenyl)-5-methyl-3-(2-trimethylsilylethoxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-11-yl]ethanol (CID 171630225) is 2-[13-chloro-8-(2,6-difluorophenyl)-5-methyl-3-(2-trimethylsilylethoxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-11-yl]ethanol.
What is the SMILES notation for 2-[13-chloro-8-(2,6-difluorophenyl)-5-methyl-3-(2-trimethylsilylethoxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-11-yl]ethanol?
The canonical SMILES for 2-[13-chloro-8-(2,6-difluorophenyl)-5-methyl-3-(2-trimethylsilylethoxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-11-yl]ethanol is Cc1nn(COCC[Si](C)(C)C)c2c1NC(c1c(F)cccc1F)=Nc1c-2cc(Cl)nc1CCO.
What is the InChIKey of 2-[13-chloro-8-(2,6-difluorophenyl)-5-methyl-3-(2-trimethylsilylethoxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-11-yl]ethanol?
The InChIKey is HBVDYNYUXFMPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClF2N5O2Si/c1-14-21-23(32(31-14)13-34-10-11-35(2,3)4)15-12-19(25)28-18(8-9-33)22(15)30-24(29-21)20-16(26)6-5-7-17(20)27/h5-7,12,33H,8-11,13H2,1-4H3,(H,29,30).
What are the key properties of 2-[13-chloro-8-(2,6-difluorophenyl)-5-methyl-3-(2-trimethylsilylethoxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-11-yl]ethanol?
2-[13-chloro-8-(2,6-difluorophenyl)-5-methyl-3-(2-trimethylsilylethoxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-11-yl]ethanol has a molecular weight of 520.06 g/mol, XLogP of 5.54, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[13-chloro-8-(2,6-difluorophenyl)-5-methyl-3-(2-trimethylsilylethoxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-11-yl]ethanol is sourced from PubChem (CID 171630225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).