4-[10-oxo-11-(2,2,2-trifluoroethyl)-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]cyclohexane-1-carbaldehyde

C24H33F3N4O3Si — CID 90336041

IUPAC4-[10-oxo-11-(2,2,2-trifluoroethyl)-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]cyclohexane-1-carbaldehyde
SMILESC[Si](C)(C)CCOCn1ccc2c3c(cnc21)C(=O)N(CC(F)(F)F)CN3C1CCC(C=O)CC1
InChIInChI=1S/C24H33F3N4O3Si/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/h8-9,12-13,17-18H,4-7,10-11,14-16H2,1-3H3
InChIKeyQZBOPSRZRISWER-UHFFFAOYSA-N
MW510.63 g/mol
LogP4.89
Rot. Bonds8

About 4-[10-oxo-11-(2,2,2-trifluoroethyl)-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]cyclohexane-1-carbaldehyde

4-[10-oxo-11-(2,2,2-trifluoroethyl)-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]cyclohexane-1-carbaldehyde (PubChem CID 90336041) has the molecular formula C24H33F3N4O3Si and a molecular weight of 510.63 g/mol. Its IUPAC name is 4-[10-oxo-11-(2,2,2-trifluoroethyl)-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name4-[10-oxo-11-(2,2,2-trifluoroethyl)-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]cyclohexane-1-carbaldehyde
PubChem CID90336041
Molecular FormulaC24H33F3N4O3Si
Molecular Weight510.63 g/mol
Exact Mass510.23
IUPAC Name4-[10-oxo-11-(2,2,2-trifluoroethyl)-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]cyclohexane-1-carbaldehyde
SMILESC[Si](C)(C)CCOCn1ccc2c3c(cnc21)C(=O)N(CC(F)(F)F)CN3C1CCC(C=O)CC1
InChIInChI=1S/C24H33F3N4O3Si/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/h8-9,12-13,17-18H,4-7,10-11,14-16H2,1-3H3
InChIKeyQZBOPSRZRISWER-UHFFFAOYSA-N
XLogP4.89
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.63
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 4-[10-oxo-11-(2,2,2-trifluoroethyl)-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]cyclohexane-1-carbaldehyde?
The IUPAC name of 4-[10-oxo-11-(2,2,2-trifluoroethyl)-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]cyclohexane-1-carbaldehyde (CID 90336041) is 4-[10-oxo-11-(2,2,2-trifluoroethyl)-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]cyclohexane-1-carbaldehyde.
What is the SMILES notation for 4-[10-oxo-11-(2,2,2-trifluoroethyl)-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]cyclohexane-1-carbaldehyde?
The canonical SMILES for 4-[10-oxo-11-(2,2,2-trifluoroethyl)-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]cyclohexane-1-carbaldehyde is C[Si](C)(C)CCOCn1ccc2c3c(cnc21)C(=O)N(CC(F)(F)F)CN3C1CCC(C=O)CC1.
What is the InChIKey of 4-[10-oxo-11-(2,2,2-trifluoroethyl)-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]cyclohexane-1-carbaldehyde?
The InChIKey is QZBOPSRZRISWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F3N4O3Si/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/h8-9,12-13,17-18H,4-7,10-11,14-16H2,1-3H3.
What are the key properties of 4-[10-oxo-11-(2,2,2-trifluoroethyl)-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]cyclohexane-1-carbaldehyde?
4-[10-oxo-11-(2,2,2-trifluoroethyl)-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]cyclohexane-1-carbaldehyde has a molecular weight of 510.63 g/mol, XLogP of 4.89, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-oxo-11-(2,2,2-trifluoroethyl)-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]cyclohexane-1-carbaldehyde is sourced from PubChem (CID 90336041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).