tert-butyl 3-(4-fluoro-2-methoxyanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate

C21H23FN4O3S — CID 155546420

IUPACtert-butyl 3-(4-fluoro-2-methoxyanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate
SMILESCOc1cc(F)ccc1Nc1ncnc2sc3c(c12)CCN(C(=O)OC(C)(C)C)C3
InChIInChI=1S/C21H23FN4O3S/c1-21(2,3)29-20(27)26-8-7-13-16(10-26)30-19-17(13)18(23-11-24-19)25-14-6-5-12(22)9-15(14)28-4/h5-6,9,11H,7-8,10H2,1-4H3,(H,23,24,25)
InChIKeyJLXUVGDJYMCANP-UHFFFAOYSA-N
MW430.51 g/mol
LogP4.88
Rot. Bonds3

About tert-butyl 3-(4-fluoro-2-methoxyanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate

tert-butyl 3-(4-fluoro-2-methoxyanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate (PubChem CID 155546420) has the molecular formula C21H23FN4O3S and a molecular weight of 430.51 g/mol. Its IUPAC name is tert-butyl 3-(4-fluoro-2-methoxyanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-fluoro-2-methoxyanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate
PubChem CID155546420
Molecular FormulaC21H23FN4O3S
Molecular Weight430.51 g/mol
Exact Mass430.15
IUPAC Nametert-butyl 3-(4-fluoro-2-methoxyanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate
SMILESCOc1cc(F)ccc1Nc1ncnc2sc3c(c12)CCN(C(=O)OC(C)(C)C)C3
InChIInChI=1S/C21H23FN4O3S/c1-21(2,3)29-20(27)26-8-7-13-16(10-26)30-19-17(13)18(23-11-24-19)25-14-6-5-12(22)9-15(14)28-4/h5-6,9,11H,7-8,10H2,1-4H3,(H,23,24,25)
InChIKeyJLXUVGDJYMCANP-UHFFFAOYSA-N
XLogP4.88
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-(4-fluoro-2-methoxyanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-fluoro-2-methoxyanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate?
The IUPAC name of tert-butyl 3-(4-fluoro-2-methoxyanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate (CID 155546420) is tert-butyl 3-(4-fluoro-2-methoxyanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-fluoro-2-methoxyanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate?
The canonical SMILES for tert-butyl 3-(4-fluoro-2-methoxyanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate is COc1cc(F)ccc1Nc1ncnc2sc3c(c12)CCN(C(=O)OC(C)(C)C)C3.
What is the InChIKey of tert-butyl 3-(4-fluoro-2-methoxyanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate?
The InChIKey is JLXUVGDJYMCANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O3S/c1-21(2,3)29-20(27)26-8-7-13-16(10-26)30-19-17(13)18(23-11-24-19)25-14-6-5-12(22)9-15(14)28-4/h5-6,9,11H,7-8,10H2,1-4H3,(H,23,24,25).
What are the key properties of tert-butyl 3-(4-fluoro-2-methoxyanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate?
tert-butyl 3-(4-fluoro-2-methoxyanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate has a molecular weight of 430.51 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-fluoro-2-methoxyanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate is sourced from PubChem (CID 155546420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).