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

C21H22FN3O4 — CID 135365712

IUPAC8-tert-butyl-13-(2-fluoroethoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid
SMILESCC(C)(C)C1Cn2nc3c(OCCF)cccc3c2-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C21H22FN3O4/c1-21(2,3)17-11-25-19(14-9-15(26)13(20(27)28)10-24(14)17)12-5-4-6-16(18(12)23-25)29-8-7-22/h4-6,9-10,17H,7-8,11H2,1-3H3,(H,27,28)
InChIKeyCQKWXVNAOYGVNR-UHFFFAOYSA-N
MW399.42 g/mol
LogP3.51
Rot. Bonds4

About 8-tert-butyl-13-(2-fluoroethoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid

8-tert-butyl-13-(2-fluoroethoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid (PubChem CID 135365712) has the molecular formula C21H22FN3O4 and a molecular weight of 399.42 g/mol. Its IUPAC name is 8-tert-butyl-13-(2-fluoroethoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid.

Molecular Properties

Compound Name8-tert-butyl-13-(2-fluoroethoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid
PubChem CID135365712
Molecular FormulaC21H22FN3O4
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC Name8-tert-butyl-13-(2-fluoroethoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid
SMILESCC(C)(C)C1Cn2nc3c(OCCF)cccc3c2-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C21H22FN3O4/c1-21(2,3)17-11-25-19(14-9-15(26)13(20(27)28)10-24(14)17)12-5-4-6-16(18(12)23-25)29-8-7-22/h4-6,9-10,17H,7-8,11H2,1-3H3,(H,27,28)
InChIKeyCQKWXVNAOYGVNR-UHFFFAOYSA-N
XLogP3.51
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-13-(2-fluoroethoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid?
The IUPAC name of 8-tert-butyl-13-(2-fluoroethoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid (CID 135365712) is 8-tert-butyl-13-(2-fluoroethoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid.
What is the SMILES notation for 8-tert-butyl-13-(2-fluoroethoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid?
The canonical SMILES for 8-tert-butyl-13-(2-fluoroethoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid is CC(C)(C)C1Cn2nc3c(OCCF)cccc3c2-c2cc(=O)c(C(=O)O)cn21.
What is the InChIKey of 8-tert-butyl-13-(2-fluoroethoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid?
The InChIKey is CQKWXVNAOYGVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O4/c1-21(2,3)17-11-25-19(14-9-15(26)13(20(27)28)10-24(14)17)12-5-4-6-16(18(12)23-25)29-8-7-22/h4-6,9-10,17H,7-8,11H2,1-3H3,(H,27,28).
What are the key properties of 8-tert-butyl-13-(2-fluoroethoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid?
8-tert-butyl-13-(2-fluoroethoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid has a molecular weight of 399.42 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-13-(2-fluoroethoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid is sourced from PubChem (CID 135365712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).