ethyl 8-tert-butyl-4-oxo-13-[2-(trifluoromethoxy)ethoxy]-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate

C24H26F3N3O5 — CID 135365594

IUPACethyl 8-tert-butyl-4-oxo-13-[2-(trifluoromethoxy)ethoxy]-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate
SMILESCCOC(=O)c1cn2c(cc1=O)-c1c3cccc(OCCOC(F)(F)F)c3nn1CC2C(C)(C)C
InChIInChI=1S/C24H26F3N3O5/c1-5-33-22(32)15-12-29-16(11-17(15)31)21-14-7-6-8-18(34-9-10-35-24(25,26)27)20(14)28-30(21)13-19(29)23(2,3)4/h6-8,11-12,19H,5,9-10,13H2,1-4H3
InChIKeyYDNXRVSCTWLCDX-UHFFFAOYSA-N
MW493.48 g/mol
LogP4.56
Rot. Bonds6

About ethyl 8-tert-butyl-4-oxo-13-[2-(trifluoromethoxy)ethoxy]-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate

ethyl 8-tert-butyl-4-oxo-13-[2-(trifluoromethoxy)ethoxy]-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate (PubChem CID 135365594) has the molecular formula C24H26F3N3O5 and a molecular weight of 493.48 g/mol. Its IUPAC name is ethyl 8-tert-butyl-4-oxo-13-[2-(trifluoromethoxy)ethoxy]-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 8-tert-butyl-4-oxo-13-[2-(trifluoromethoxy)ethoxy]-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate
PubChem CID135365594
Molecular FormulaC24H26F3N3O5
Molecular Weight493.48 g/mol
Exact Mass493.18
IUPAC Nameethyl 8-tert-butyl-4-oxo-13-[2-(trifluoromethoxy)ethoxy]-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate
SMILESCCOC(=O)c1cn2c(cc1=O)-c1c3cccc(OCCOC(F)(F)F)c3nn1CC2C(C)(C)C
InChIInChI=1S/C24H26F3N3O5/c1-5-33-22(32)15-12-29-16(11-17(15)31)21-14-7-6-8-18(34-9-10-35-24(25,26)27)20(14)28-30(21)13-19(29)23(2,3)4/h6-8,11-12,19H,5,9-10,13H2,1-4H3
InChIKeyYDNXRVSCTWLCDX-UHFFFAOYSA-N
XLogP4.56
TPSA84.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.48
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 8-tert-butyl-4-oxo-13-[2-(trifluoromethoxy)ethoxy]-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-tert-butyl-4-oxo-13-[2-(trifluoromethoxy)ethoxy]-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate?
The IUPAC name of ethyl 8-tert-butyl-4-oxo-13-[2-(trifluoromethoxy)ethoxy]-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate (CID 135365594) is ethyl 8-tert-butyl-4-oxo-13-[2-(trifluoromethoxy)ethoxy]-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate.
What is the SMILES notation for ethyl 8-tert-butyl-4-oxo-13-[2-(trifluoromethoxy)ethoxy]-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate?
The canonical SMILES for ethyl 8-tert-butyl-4-oxo-13-[2-(trifluoromethoxy)ethoxy]-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate is CCOC(=O)c1cn2c(cc1=O)-c1c3cccc(OCCOC(F)(F)F)c3nn1CC2C(C)(C)C.
What is the InChIKey of ethyl 8-tert-butyl-4-oxo-13-[2-(trifluoromethoxy)ethoxy]-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate?
The InChIKey is YDNXRVSCTWLCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O5/c1-5-33-22(32)15-12-29-16(11-17(15)31)21-14-7-6-8-18(34-9-10-35-24(25,26)27)20(14)28-30(21)13-19(29)23(2,3)4/h6-8,11-12,19H,5,9-10,13H2,1-4H3.
What are the key properties of ethyl 8-tert-butyl-4-oxo-13-[2-(trifluoromethoxy)ethoxy]-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate?
ethyl 8-tert-butyl-4-oxo-13-[2-(trifluoromethoxy)ethoxy]-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate has a molecular weight of 493.48 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-tert-butyl-4-oxo-13-[2-(trifluoromethoxy)ethoxy]-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate is sourced from PubChem (CID 135365594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).