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-carboxylic acid

C22H22F3N3O4 — CID 135365435

IUPAC8-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-carboxylic acid
SMILESCC(C)(C)C1Cn2nc3c(OCCC(F)(F)F)cccc3c2-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C22H22F3N3O4/c1-21(2,3)17-11-28-19(14-9-15(29)13(20(30)31)10-27(14)17)12-5-4-6-16(18(12)26-28)32-8-7-22(23,24)25/h4-6,9-10,17H,7-8,11H2,1-3H3,(H,30,31)
InChIKeyORVNIFVLXMUCLR-UHFFFAOYSA-N
MW449.43 g/mol
LogP4.50
Rot. Bonds4

About 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-carboxylic acid

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-carboxylic acid (PubChem CID 135365435) has the molecular formula C22H22F3N3O4 and a molecular weight of 449.43 g/mol. Its IUPAC name is 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-carboxylic acid.

Molecular Properties

Compound Name8-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-carboxylic acid
PubChem CID135365435
Molecular FormulaC22H22F3N3O4
Molecular Weight449.43 g/mol
Exact Mass449.16
IUPAC Name8-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-carboxylic acid
SMILESCC(C)(C)C1Cn2nc3c(OCCC(F)(F)F)cccc3c2-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C22H22F3N3O4/c1-21(2,3)17-11-28-19(14-9-15(29)13(20(30)31)10-27(14)17)12-5-4-6-16(18(12)26-28)32-8-7-22(23,24)25/h4-6,9-10,17H,7-8,11H2,1-3H3,(H,30,31)
InChIKeyORVNIFVLXMUCLR-UHFFFAOYSA-N
XLogP4.50
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-carboxylic acid?
The IUPAC name of 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-carboxylic acid (CID 135365435) is 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-carboxylic acid.
What is the SMILES notation for 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-carboxylic acid?
The canonical SMILES for 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-carboxylic acid is CC(C)(C)C1Cn2nc3c(OCCC(F)(F)F)cccc3c2-c2cc(=O)c(C(=O)O)cn21.
What is the InChIKey of 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-carboxylic acid?
The InChIKey is ORVNIFVLXMUCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O4/c1-21(2,3)17-11-28-19(14-9-15(29)13(20(30)31)10-27(14)17)12-5-4-6-16(18(12)26-28)32-8-7-22(23,24)25/h4-6,9-10,17H,7-8,11H2,1-3H3,(H,30,31).
What are the key properties of 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-carboxylic acid?
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-carboxylic acid has a molecular weight of 449.43 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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-carboxylic acid is sourced from PubChem (CID 135365435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).