methyl 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-hexaene-5-carboxylate

C23H24ClF2N5O3Si — CID 171630187

IUPACmethyl 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-hexaene-5-carboxylate
SMILESCOC(=O)c1nn(COCC[Si](C)(C)C)c2c1N=C(c1c(F)cccc1F)Nc1cnc(Cl)cc1-2
InChIInChI=1S/C23H24ClF2N5O3Si/c1-33-23(32)20-19-21(31(30-20)12-34-8-9-35(2,3)4)13-10-17(24)27-11-16(13)28-22(29-19)18-14(25)6-5-7-15(18)26/h5-7,10-11H,8-9,12H2,1-4H3,(H,28,29)
InChIKeyUVMNEYAVSGQQPT-UHFFFAOYSA-N
MW520.01 g/mol
LogP5.48
Rot. Bonds7

About methyl 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-hexaene-5-carboxylate

methyl 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-hexaene-5-carboxylate (PubChem CID 171630187) has the molecular formula C23H24ClF2N5O3Si and a molecular weight of 520.01 g/mol. Its IUPAC name is methyl 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-hexaene-5-carboxylate.

Molecular Properties

Compound Namemethyl 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-hexaene-5-carboxylate
PubChem CID171630187
Molecular FormulaC23H24ClF2N5O3Si
Molecular Weight520.01 g/mol
Exact Mass519.13
IUPAC Namemethyl 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-hexaene-5-carboxylate
SMILESCOC(=O)c1nn(COCC[Si](C)(C)C)c2c1N=C(c1c(F)cccc1F)Nc1cnc(Cl)cc1-2
InChIInChI=1S/C23H24ClF2N5O3Si/c1-33-23(32)20-19-21(31(30-20)12-34-8-9-35(2,3)4)13-10-17(24)27-11-16(13)28-22(29-19)18-14(25)6-5-7-15(18)26/h5-7,10-11H,8-9,12H2,1-4H3,(H,28,29)
InChIKeyUVMNEYAVSGQQPT-UHFFFAOYSA-N
XLogP5.48
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.01
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 methyl 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-hexaene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 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-hexaene-5-carboxylate?
The IUPAC name of methyl 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-hexaene-5-carboxylate (CID 171630187) is methyl 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-hexaene-5-carboxylate.
What is the SMILES notation for methyl 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-hexaene-5-carboxylate?
The canonical SMILES for methyl 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-hexaene-5-carboxylate is COC(=O)c1nn(COCC[Si](C)(C)C)c2c1N=C(c1c(F)cccc1F)Nc1cnc(Cl)cc1-2.
What is the InChIKey of methyl 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-hexaene-5-carboxylate?
The InChIKey is UVMNEYAVSGQQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF2N5O3Si/c1-33-23(32)20-19-21(31(30-20)12-34-8-9-35(2,3)4)13-10-17(24)27-11-16(13)28-22(29-19)18-14(25)6-5-7-15(18)26/h5-7,10-11H,8-9,12H2,1-4H3,(H,28,29).
What are the key properties of methyl 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-hexaene-5-carboxylate?
methyl 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-hexaene-5-carboxylate has a molecular weight of 520.01 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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-hexaene-5-carboxylate is sourced from PubChem (CID 171630187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).