tert-butyl 11-(2,2-difluoroethoxymethyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate

C19H27F4N3O3 — CID 155341529

IUPACtert-butyl 11-(2,2-difluoroethoxymethyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nn3c(c2C1)C(F)(F)CCC(COCC(F)F)C3
InChIInChI=1S/C19H27F4N3O3/c1-18(2,3)29-17(27)25-7-5-14-13(9-25)16-19(22,23)6-4-12(8-26(16)24-14)10-28-11-15(20)21/h12,15H,4-11H2,1-3H3
InChIKeyMEHXKDKWVIWJTF-UHFFFAOYSA-N
MW421.44 g/mol
LogP3.96
Rot. Bonds4

About tert-butyl 11-(2,2-difluoroethoxymethyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate

tert-butyl 11-(2,2-difluoroethoxymethyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate (PubChem CID 155341529) has the molecular formula C19H27F4N3O3 and a molecular weight of 421.44 g/mol. Its IUPAC name is tert-butyl 11-(2,2-difluoroethoxymethyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 11-(2,2-difluoroethoxymethyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
PubChem CID155341529
Molecular FormulaC19H27F4N3O3
Molecular Weight421.44 g/mol
Exact Mass421.20
IUPAC Nametert-butyl 11-(2,2-difluoroethoxymethyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nn3c(c2C1)C(F)(F)CCC(COCC(F)F)C3
InChIInChI=1S/C19H27F4N3O3/c1-18(2,3)29-17(27)25-7-5-14-13(9-25)16-19(22,23)6-4-12(8-26(16)24-14)10-28-11-15(20)21/h12,15H,4-11H2,1-3H3
InChIKeyMEHXKDKWVIWJTF-UHFFFAOYSA-N
XLogP3.96
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 11-(2,2-difluoroethoxymethyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 11-(2,2-difluoroethoxymethyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
The IUPAC name of tert-butyl 11-(2,2-difluoroethoxymethyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate (CID 155341529) is tert-butyl 11-(2,2-difluoroethoxymethyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate.
What is the SMILES notation for tert-butyl 11-(2,2-difluoroethoxymethyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
The canonical SMILES for tert-butyl 11-(2,2-difluoroethoxymethyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate is CC(C)(C)OC(=O)N1CCc2nn3c(c2C1)C(F)(F)CCC(COCC(F)F)C3.
What is the InChIKey of tert-butyl 11-(2,2-difluoroethoxymethyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
The InChIKey is MEHXKDKWVIWJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F4N3O3/c1-18(2,3)29-17(27)25-7-5-14-13(9-25)16-19(22,23)6-4-12(8-26(16)24-14)10-28-11-15(20)21/h12,15H,4-11H2,1-3H3.
What are the key properties of tert-butyl 11-(2,2-difluoroethoxymethyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
tert-butyl 11-(2,2-difluoroethoxymethyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate has a molecular weight of 421.44 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 11-(2,2-difluoroethoxymethyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate is sourced from PubChem (CID 155341529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).