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

C21H22FN3O4 — CID 135365627

IUPACethyl 8-tert-butyl-3-fluoro-13-hydroxy-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(c(F)c1=O)-c1c3cccc(O)c3nn1CC2C(C)(C)C
InChIInChI=1S/C21H22FN3O4/c1-5-29-20(28)12-9-24-14(21(2,3)4)10-25-17(18(24)15(22)19(12)27)11-7-6-8-13(26)16(11)23-25/h6-9,14,26H,5,10H2,1-4H3
InChIKeyCLFHPLLCKWCBON-UHFFFAOYSA-N
MW399.42 g/mol
LogP3.49
Rot. Bonds2

About ethyl 8-tert-butyl-3-fluoro-13-hydroxy-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-3-fluoro-13-hydroxy-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 135365627) has the molecular formula C21H22FN3O4 and a molecular weight of 399.42 g/mol. Its IUPAC name is ethyl 8-tert-butyl-3-fluoro-13-hydroxy-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-3-fluoro-13-hydroxy-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 CID135365627
Molecular FormulaC21H22FN3O4
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC Nameethyl 8-tert-butyl-3-fluoro-13-hydroxy-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(c(F)c1=O)-c1c3cccc(O)c3nn1CC2C(C)(C)C
InChIInChI=1S/C21H22FN3O4/c1-5-29-20(28)12-9-24-14(21(2,3)4)10-25-17(18(24)15(22)19(12)27)11-7-6-8-13(26)16(11)23-25/h6-9,14,26H,5,10H2,1-4H3
InChIKeyCLFHPLLCKWCBON-UHFFFAOYSA-N
XLogP3.49
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 8-tert-butyl-3-fluoro-13-hydroxy-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

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-3-fluoro-13-hydroxy-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-3-fluoro-13-hydroxy-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 135365627) is ethyl 8-tert-butyl-3-fluoro-13-hydroxy-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-3-fluoro-13-hydroxy-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-3-fluoro-13-hydroxy-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(c(F)c1=O)-c1c3cccc(O)c3nn1CC2C(C)(C)C.
What is the InChIKey of ethyl 8-tert-butyl-3-fluoro-13-hydroxy-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 CLFHPLLCKWCBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O4/c1-5-29-20(28)12-9-24-14(21(2,3)4)10-25-17(18(24)15(22)19(12)27)11-7-6-8-13(26)16(11)23-25/h6-9,14,26H,5,10H2,1-4H3.
What are the key properties of ethyl 8-tert-butyl-3-fluoro-13-hydroxy-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-3-fluoro-13-hydroxy-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 399.42 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-tert-butyl-3-fluoro-13-hydroxy-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 135365627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).