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

C23H25F2N3O4 — CID 135365666

IUPACethyl 8-tert-butyl-13-(2,2-difluoroethoxy)-4-oxo-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(OCC(F)F)c3nn1CC2C(C)(C)C
InChIInChI=1S/C23H25F2N3O4/c1-5-31-22(30)14-10-27-15(9-16(14)29)21-13-7-6-8-17(32-12-19(24)25)20(13)26-28(21)11-18(27)23(2,3)4/h6-10,18-19H,5,11-12H2,1-4H3
InChIKeyXKBQPTXUZOKFJH-UHFFFAOYSA-N
MW445.47 g/mol
LogP4.29
Rot. Bonds5

About ethyl 8-tert-butyl-13-(2,2-difluoroethoxy)-4-oxo-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-13-(2,2-difluoroethoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate (PubChem CID 135365666) has the molecular formula C23H25F2N3O4 and a molecular weight of 445.47 g/mol. Its IUPAC name is ethyl 8-tert-butyl-13-(2,2-difluoroethoxy)-4-oxo-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-13-(2,2-difluoroethoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate
PubChem CID135365666
Molecular FormulaC23H25F2N3O4
Molecular Weight445.47 g/mol
Exact Mass445.18
IUPAC Nameethyl 8-tert-butyl-13-(2,2-difluoroethoxy)-4-oxo-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(OCC(F)F)c3nn1CC2C(C)(C)C
InChIInChI=1S/C23H25F2N3O4/c1-5-31-22(30)14-10-27-15(9-16(14)29)21-13-7-6-8-17(32-12-19(24)25)20(13)26-28(21)11-18(27)23(2,3)4/h6-10,18-19H,5,11-12H2,1-4H3
InChIKeyXKBQPTXUZOKFJH-UHFFFAOYSA-N
XLogP4.29
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 8-tert-butyl-13-(2,2-difluoroethoxy)-4-oxo-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-13-(2,2-difluoroethoxy)-4-oxo-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-13-(2,2-difluoroethoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate (CID 135365666) is ethyl 8-tert-butyl-13-(2,2-difluoroethoxy)-4-oxo-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-13-(2,2-difluoroethoxy)-4-oxo-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-13-(2,2-difluoroethoxy)-4-oxo-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(OCC(F)F)c3nn1CC2C(C)(C)C.
What is the InChIKey of ethyl 8-tert-butyl-13-(2,2-difluoroethoxy)-4-oxo-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 XKBQPTXUZOKFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3O4/c1-5-31-22(30)14-10-27-15(9-16(14)29)21-13-7-6-8-17(32-12-19(24)25)20(13)26-28(21)11-18(27)23(2,3)4/h6-10,18-19H,5,11-12H2,1-4H3.
What are the key properties of ethyl 8-tert-butyl-13-(2,2-difluoroethoxy)-4-oxo-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-13-(2,2-difluoroethoxy)-4-oxo-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 445.47 g/mol, XLogP of 4.29, 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-13-(2,2-difluoroethoxy)-4-oxo-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 135365666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).