tert-butyl 7-benzyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate

C21H24N4O3 — CID 155445972

IUPACtert-butyl 7-benzyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(n3nccc3n(Cc3ccccc3)c2=O)C1
InChIInChI=1S/C21H24N4O3/c1-21(2,3)28-20(27)23-12-10-16-17(14-23)25-18(9-11-22-25)24(19(16)26)13-15-7-5-4-6-8-15/h4-9,11H,10,12-14H2,1-3H3
InChIKeyTZSSJPBIYLXFJY-UHFFFAOYSA-N
MW380.45 g/mol
LogP2.84
Rot. Bonds2

About tert-butyl 7-benzyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate

tert-butyl 7-benzyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate (PubChem CID 155445972) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is tert-butyl 7-benzyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-benzyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate
PubChem CID155445972
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Nametert-butyl 7-benzyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(n3nccc3n(Cc3ccccc3)c2=O)C1
InChIInChI=1S/C21H24N4O3/c1-21(2,3)28-20(27)23-12-10-16-17(14-23)25-18(9-11-22-25)24(19(16)26)13-15-7-5-4-6-8-15/h4-9,11H,10,12-14H2,1-3H3
InChIKeyTZSSJPBIYLXFJY-UHFFFAOYSA-N
XLogP2.84
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-benzyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate?
The IUPAC name of tert-butyl 7-benzyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate (CID 155445972) is tert-butyl 7-benzyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate.
What is the SMILES notation for tert-butyl 7-benzyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate?
The canonical SMILES for tert-butyl 7-benzyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate is CC(C)(C)OC(=O)N1CCc2c(n3nccc3n(Cc3ccccc3)c2=O)C1.
What is the InChIKey of tert-butyl 7-benzyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate?
The InChIKey is TZSSJPBIYLXFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-21(2,3)28-20(27)23-12-10-16-17(14-23)25-18(9-11-22-25)24(19(16)26)13-15-7-5-4-6-8-15/h4-9,11H,10,12-14H2,1-3H3.
What are the key properties of tert-butyl 7-benzyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate?
tert-butyl 7-benzyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate has a molecular weight of 380.45 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-benzyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate is sourced from PubChem (CID 155445972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).