ethyl 8-tert-butyl-4-oxo-13-[3-(trifluoromethoxy)propoxy]-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate

C25H28F3N3O5 — CID 135365636

IUPACethyl 8-tert-butyl-4-oxo-13-[3-(trifluoromethoxy)propoxy]-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(OCCCOC(F)(F)F)c3nn1CC2C(C)(C)C
InChIInChI=1S/C25H28F3N3O5/c1-5-34-23(33)16-13-30-17(12-18(16)32)22-15-8-6-9-19(35-10-7-11-36-25(26,27)28)21(15)29-31(22)14-20(30)24(2,3)4/h6,8-9,12-13,20H,5,7,10-11,14H2,1-4H3
InChIKeyYYCCRMNEJNMXSY-UHFFFAOYSA-N
MW507.51 g/mol
LogP4.95
Rot. Bonds7

About ethyl 8-tert-butyl-4-oxo-13-[3-(trifluoromethoxy)propoxy]-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-[3-(trifluoromethoxy)propoxy]-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate (PubChem CID 135365636) has the molecular formula C25H28F3N3O5 and a molecular weight of 507.51 g/mol. Its IUPAC name is ethyl 8-tert-butyl-4-oxo-13-[3-(trifluoromethoxy)propoxy]-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-[3-(trifluoromethoxy)propoxy]-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate
PubChem CID135365636
Molecular FormulaC25H28F3N3O5
Molecular Weight507.51 g/mol
Exact Mass507.20
IUPAC Nameethyl 8-tert-butyl-4-oxo-13-[3-(trifluoromethoxy)propoxy]-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(OCCCOC(F)(F)F)c3nn1CC2C(C)(C)C
InChIInChI=1S/C25H28F3N3O5/c1-5-34-23(33)16-13-30-17(12-18(16)32)22-15-8-6-9-19(35-10-7-11-36-25(26,27)28)21(15)29-31(22)14-20(30)24(2,3)4/h6,8-9,12-13,20H,5,7,10-11,14H2,1-4H3
InChIKeyYYCCRMNEJNMXSY-UHFFFAOYSA-N
XLogP4.95
TPSA84.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.51
LogP ≤ 54.95
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-[3-(trifluoromethoxy)propoxy]-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-[3-(trifluoromethoxy)propoxy]-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-[3-(trifluoromethoxy)propoxy]-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate (CID 135365636) is ethyl 8-tert-butyl-4-oxo-13-[3-(trifluoromethoxy)propoxy]-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-[3-(trifluoromethoxy)propoxy]-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-[3-(trifluoromethoxy)propoxy]-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(OCCCOC(F)(F)F)c3nn1CC2C(C)(C)C.
What is the InChIKey of ethyl 8-tert-butyl-4-oxo-13-[3-(trifluoromethoxy)propoxy]-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 YYCCRMNEJNMXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O5/c1-5-34-23(33)16-13-30-17(12-18(16)32)22-15-8-6-9-19(35-10-7-11-36-25(26,27)28)21(15)29-31(22)14-20(30)24(2,3)4/h6,8-9,12-13,20H,5,7,10-11,14H2,1-4H3.
What are the key properties of ethyl 8-tert-butyl-4-oxo-13-[3-(trifluoromethoxy)propoxy]-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-[3-(trifluoromethoxy)propoxy]-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 507.51 g/mol, XLogP of 4.95, 7 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-[3-(trifluoromethoxy)propoxy]-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 135365636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).