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

C24H26F3N3O4 — CID 135365736

IUPACethyl 8-tert-butyl-4-oxo-13-(3,3,3-trifluoropropoxy)-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(OCCC(F)(F)F)c3nn1CC2C(C)(C)C
InChIInChI=1S/C24H26F3N3O4/c1-5-33-22(32)15-12-29-16(11-17(15)31)21-14-7-6-8-18(34-10-9-24(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
InChIKeyNUSPICCAGMDBQX-UHFFFAOYSA-N
MW477.48 g/mol
LogP4.97
Rot. Bonds5

About ethyl 8-tert-butyl-4-oxo-13-(3,3,3-trifluoropropoxy)-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-(3,3,3-trifluoropropoxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate (PubChem CID 135365736) has the molecular formula C24H26F3N3O4 and a molecular weight of 477.48 g/mol. Its IUPAC name is ethyl 8-tert-butyl-4-oxo-13-(3,3,3-trifluoropropoxy)-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-(3,3,3-trifluoropropoxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate
PubChem CID135365736
Molecular FormulaC24H26F3N3O4
Molecular Weight477.48 g/mol
Exact Mass477.19
IUPAC Nameethyl 8-tert-butyl-4-oxo-13-(3,3,3-trifluoropropoxy)-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(OCCC(F)(F)F)c3nn1CC2C(C)(C)C
InChIInChI=1S/C24H26F3N3O4/c1-5-33-22(32)15-12-29-16(11-17(15)31)21-14-7-6-8-18(34-10-9-24(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
InChIKeyNUSPICCAGMDBQX-UHFFFAOYSA-N
XLogP4.97
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.48
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 8-tert-butyl-4-oxo-13-(3,3,3-trifluoropropoxy)-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-(3,3,3-trifluoropropoxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate (CID 135365736) is ethyl 8-tert-butyl-4-oxo-13-(3,3,3-trifluoropropoxy)-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-(3,3,3-trifluoropropoxy)-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-(3,3,3-trifluoropropoxy)-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(OCCC(F)(F)F)c3nn1CC2C(C)(C)C.
What is the InChIKey of ethyl 8-tert-butyl-4-oxo-13-(3,3,3-trifluoropropoxy)-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 NUSPICCAGMDBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O4/c1-5-33-22(32)15-12-29-16(11-17(15)31)21-14-7-6-8-18(34-10-9-24(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-(3,3,3-trifluoropropoxy)-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-(3,3,3-trifluoropropoxy)-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 477.48 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-tert-butyl-4-oxo-13-(3,3,3-trifluoropropoxy)-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 135365736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).