13-[4-(hydroxymethyl)cyclohexyl]-11-(2,2,2-trifluoroethyl)-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one

C24H35F3N4O3Si — CID 90335984

IUPAC13-[4-(hydroxymethyl)cyclohexyl]-11-(2,2,2-trifluoroethyl)-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one
SMILESC[Si](C)(C)CCOCn1ccc2c3c(cnc21)C(=O)N(CC(F)(F)F)CN3C1CCC(CO)CC1
InChIInChI=1S/C24H35F3N4O3Si/c1-35(2,3)11-10-34-16-29-9-8-19-21-20(12-28-22(19)29)23(33)30(14-24(25,26)27)15-31(21)18-6-4-17(13-32)5-7-18/h8-9,12,17-18,32H,4-7,10-11,13-16H2,1-3H3
InChIKeyLOHOYBQCJGPFPA-UHFFFAOYSA-N
MW512.65 g/mol
LogP4.68
Rot. Bonds8

About 13-[4-(hydroxymethyl)cyclohexyl]-11-(2,2,2-trifluoroethyl)-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one

13-[4-(hydroxymethyl)cyclohexyl]-11-(2,2,2-trifluoroethyl)-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one (PubChem CID 90335984) has the molecular formula C24H35F3N4O3Si and a molecular weight of 512.65 g/mol. Its IUPAC name is 13-[4-(hydroxymethyl)cyclohexyl]-11-(2,2,2-trifluoroethyl)-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one.

Molecular Properties

Compound Name13-[4-(hydroxymethyl)cyclohexyl]-11-(2,2,2-trifluoroethyl)-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one
PubChem CID90335984
Molecular FormulaC24H35F3N4O3Si
Molecular Weight512.65 g/mol
Exact Mass512.24
IUPAC Name13-[4-(hydroxymethyl)cyclohexyl]-11-(2,2,2-trifluoroethyl)-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one
SMILESC[Si](C)(C)CCOCn1ccc2c3c(cnc21)C(=O)N(CC(F)(F)F)CN3C1CCC(CO)CC1
InChIInChI=1S/C24H35F3N4O3Si/c1-35(2,3)11-10-34-16-29-9-8-19-21-20(12-28-22(19)29)23(33)30(14-24(25,26)27)15-31(21)18-6-4-17(13-32)5-7-18/h8-9,12,17-18,32H,4-7,10-11,13-16H2,1-3H3
InChIKeyLOHOYBQCJGPFPA-UHFFFAOYSA-N
XLogP4.68
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.65
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 13-[4-(hydroxymethyl)cyclohexyl]-11-(2,2,2-trifluoroethyl)-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-[4-(hydroxymethyl)cyclohexyl]-11-(2,2,2-trifluoroethyl)-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one?
The IUPAC name of 13-[4-(hydroxymethyl)cyclohexyl]-11-(2,2,2-trifluoroethyl)-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one (CID 90335984) is 13-[4-(hydroxymethyl)cyclohexyl]-11-(2,2,2-trifluoroethyl)-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one.
What is the SMILES notation for 13-[4-(hydroxymethyl)cyclohexyl]-11-(2,2,2-trifluoroethyl)-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one?
The canonical SMILES for 13-[4-(hydroxymethyl)cyclohexyl]-11-(2,2,2-trifluoroethyl)-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one is C[Si](C)(C)CCOCn1ccc2c3c(cnc21)C(=O)N(CC(F)(F)F)CN3C1CCC(CO)CC1.
What is the InChIKey of 13-[4-(hydroxymethyl)cyclohexyl]-11-(2,2,2-trifluoroethyl)-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one?
The InChIKey is LOHOYBQCJGPFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35F3N4O3Si/c1-35(2,3)11-10-34-16-29-9-8-19-21-20(12-28-22(19)29)23(33)30(14-24(25,26)27)15-31(21)18-6-4-17(13-32)5-7-18/h8-9,12,17-18,32H,4-7,10-11,13-16H2,1-3H3.
What are the key properties of 13-[4-(hydroxymethyl)cyclohexyl]-11-(2,2,2-trifluoroethyl)-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one?
13-[4-(hydroxymethyl)cyclohexyl]-11-(2,2,2-trifluoroethyl)-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one has a molecular weight of 512.65 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[4-(hydroxymethyl)cyclohexyl]-11-(2,2,2-trifluoroethyl)-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one is sourced from PubChem (CID 90335984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).