8-tert-butyl-13-(difluoromethoxy)-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

C20H19F2N3O4 — CID 135365458

IUPAC8-tert-butyl-13-(difluoromethoxy)-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(OC(F)F)cccc3c2-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C20H19F2N3O4/c1-20(2,3)15-9-25-17(12-7-13(26)11(18(27)28)8-24(12)15)10-5-4-6-14(16(10)23-25)29-19(21)22/h4-8,15,19H,9H2,1-3H3,(H,27,28)
InChIKeyDYRKNYBQKDVCFO-UHFFFAOYSA-N
MW403.39 g/mol
LogP3.77
Rot. Bonds3

About 8-tert-butyl-13-(difluoromethoxy)-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-(difluoromethoxy)-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 135365458) has the molecular formula C20H19F2N3O4 and a molecular weight of 403.39 g/mol. Its IUPAC name is 8-tert-butyl-13-(difluoromethoxy)-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-(difluoromethoxy)-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 CID135365458
Molecular FormulaC20H19F2N3O4
Molecular Weight403.39 g/mol
Exact Mass403.13
IUPAC Name8-tert-butyl-13-(difluoromethoxy)-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(OC(F)F)cccc3c2-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C20H19F2N3O4/c1-20(2,3)15-9-25-17(12-7-13(26)11(18(27)28)8-24(12)15)10-5-4-6-14(16(10)23-25)29-19(21)22/h4-8,15,19H,9H2,1-3H3,(H,27,28)
InChIKeyDYRKNYBQKDVCFO-UHFFFAOYSA-N
XLogP3.77
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-tert-butyl-13-(difluoromethoxy)-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

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 8-tert-butyl-13-(difluoromethoxy)-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-(difluoromethoxy)-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 135365458) is 8-tert-butyl-13-(difluoromethoxy)-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-(difluoromethoxy)-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-(difluoromethoxy)-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(OC(F)F)cccc3c2-c2cc(=O)c(C(=O)O)cn21.
What is the InChIKey of 8-tert-butyl-13-(difluoromethoxy)-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 DYRKNYBQKDVCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3O4/c1-20(2,3)15-9-25-17(12-7-13(26)11(18(27)28)8-24(12)15)10-5-4-6-14(16(10)23-25)29-19(21)22/h4-8,15,19H,9H2,1-3H3,(H,27,28).
What are the key properties of 8-tert-butyl-13-(difluoromethoxy)-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-(difluoromethoxy)-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 403.39 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-13-(difluoromethoxy)-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 135365458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).