14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carboxylic acid

C30H36F4N2O3Si — CID 86722383

IUPAC14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carboxylic acid
SMILESCC[Si](CC)(CC)OC1(C(F)(F)F)CCC2(C(=O)O)c3cc4cnn(-c5ccc(F)cc5)c4cc3CCCC2C1
InChIInChI=1S/C30H36F4N2O3Si/c1-4-40(5-2,6-3)39-28(30(32,33)34)14-15-29(27(37)38)22(18-28)9-7-8-20-17-26-21(16-25(20)29)19-35-36(26)24-12-10-23(31)11-13-24/h10-13,16-17,19,22H,4-9,14-15,18H2,1-3H3,(H,37,38)
InChIKeyOXSBMUHRWGXEHK-UHFFFAOYSA-N
MW576.71 g/mol
LogP7.95
Rot. Bonds7

About 14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carboxylic acid

14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carboxylic acid (PubChem CID 86722383) has the molecular formula C30H36F4N2O3Si and a molecular weight of 576.71 g/mol. Its IUPAC name is 14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carboxylic acid.

Molecular Properties

Compound Name14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carboxylic acid
PubChem CID86722383
Molecular FormulaC30H36F4N2O3Si
Molecular Weight576.71 g/mol
Exact Mass576.24
IUPAC Name14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carboxylic acid
SMILESCC[Si](CC)(CC)OC1(C(F)(F)F)CCC2(C(=O)O)c3cc4cnn(-c5ccc(F)cc5)c4cc3CCCC2C1
InChIInChI=1S/C30H36F4N2O3Si/c1-4-40(5-2,6-3)39-28(30(32,33)34)14-15-29(27(37)38)22(18-28)9-7-8-20-17-26-21(16-25(20)29)19-35-36(26)24-12-10-23(31)11-13-24/h10-13,16-17,19,22H,4-9,14-15,18H2,1-3H3,(H,37,38)
InChIKeyOXSBMUHRWGXEHK-UHFFFAOYSA-N
XLogP7.95
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.71
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carboxylic acid?
The IUPAC name of 14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carboxylic acid (CID 86722383) is 14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carboxylic acid.
What is the SMILES notation for 14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carboxylic acid?
The canonical SMILES for 14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carboxylic acid is CC[Si](CC)(CC)OC1(C(F)(F)F)CCC2(C(=O)O)c3cc4cnn(-c5ccc(F)cc5)c4cc3CCCC2C1.
What is the InChIKey of 14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carboxylic acid?
The InChIKey is OXSBMUHRWGXEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F4N2O3Si/c1-4-40(5-2,6-3)39-28(30(32,33)34)14-15-29(27(37)38)22(18-28)9-7-8-20-17-26-21(16-25(20)29)19-35-36(26)24-12-10-23(31)11-13-24/h10-13,16-17,19,22H,4-9,14-15,18H2,1-3H3,(H,37,38).
What are the key properties of 14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carboxylic acid?
14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carboxylic acid has a molecular weight of 576.71 g/mol, XLogP of 7.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carboxylic acid is sourced from PubChem (CID 86722383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).