8-tert-butyl-4-oxo-13-[3-(trifluoromethoxy)propoxy]-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid

C23H24F3N3O5 — CID 135365466

IUPAC8-tert-butyl-4-oxo-13-[3-(trifluoromethoxy)propoxy]-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(OCCCOC(F)(F)F)cccc3c2-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C23H24F3N3O5/c1-22(2,3)18-12-29-20(15-10-16(30)14(21(31)32)11-28(15)18)13-6-4-7-17(19(13)27-29)33-8-5-9-34-23(24,25)26/h4,6-7,10-11,18H,5,8-9,12H2,1-3H3,(H,31,32)
InChIKeyGPYCOHSVTABXOC-UHFFFAOYSA-N
MW479.46 g/mol
LogP4.47
Rot. Bonds6

About 8-tert-butyl-4-oxo-13-[3-(trifluoromethoxy)propoxy]-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-(trifluoromethoxy)propoxy]-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 135365466) has the molecular formula C23H24F3N3O5 and a molecular weight of 479.46 g/mol. Its IUPAC name is 8-tert-butyl-4-oxo-13-[3-(trifluoromethoxy)propoxy]-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-(trifluoromethoxy)propoxy]-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid
PubChem CID135365466
Molecular FormulaC23H24F3N3O5
Molecular Weight479.46 g/mol
Exact Mass479.17
IUPAC Name8-tert-butyl-4-oxo-13-[3-(trifluoromethoxy)propoxy]-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(OCCCOC(F)(F)F)cccc3c2-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C23H24F3N3O5/c1-22(2,3)18-12-29-20(15-10-16(30)14(21(31)32)11-28(15)18)13-6-4-7-17(19(13)27-29)33-8-5-9-34-23(24,25)26/h4,6-7,10-11,18H,5,8-9,12H2,1-3H3,(H,31,32)
InChIKeyGPYCOHSVTABXOC-UHFFFAOYSA-N
XLogP4.47
TPSA95.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.46
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-4-oxo-13-[3-(trifluoromethoxy)propoxy]-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-(trifluoromethoxy)propoxy]-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid (CID 135365466) is 8-tert-butyl-4-oxo-13-[3-(trifluoromethoxy)propoxy]-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-(trifluoromethoxy)propoxy]-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-(trifluoromethoxy)propoxy]-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(OCCCOC(F)(F)F)cccc3c2-c2cc(=O)c(C(=O)O)cn21.
What is the InChIKey of 8-tert-butyl-4-oxo-13-[3-(trifluoromethoxy)propoxy]-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 GPYCOHSVTABXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O5/c1-22(2,3)18-12-29-20(15-10-16(30)14(21(31)32)11-28(15)18)13-6-4-7-17(19(13)27-29)33-8-5-9-34-23(24,25)26/h4,6-7,10-11,18H,5,8-9,12H2,1-3H3,(H,31,32).
What are the key properties of 8-tert-butyl-4-oxo-13-[3-(trifluoromethoxy)propoxy]-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-(trifluoromethoxy)propoxy]-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 479.46 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-4-oxo-13-[3-(trifluoromethoxy)propoxy]-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 135365466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).