5-(4-tert-butylphenyl)-6-oxa-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

C18H19N3O2 — CID 156702236

IUPAC5-(4-tert-butylphenyl)-6-oxa-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESCC(C)(C)c1ccc(-c2nc3c(=O)n4c(nc3o2)CCC4)cc1
InChIInChI=1S/C18H19N3O2/c1-18(2,3)12-8-6-11(7-9-12)15-20-14-16(23-15)19-13-5-4-10-21(13)17(14)22/h6-9H,4-5,10H2,1-3H3
InChIKeyYXHVYWGGGNNKPJ-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.30
Rot. Bonds1

About 5-(4-tert-butylphenyl)-6-oxa-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

5-(4-tert-butylphenyl)-6-oxa-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (PubChem CID 156702236) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-6-oxa-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-6-oxa-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
PubChem CID156702236
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name5-(4-tert-butylphenyl)-6-oxa-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESCC(C)(C)c1ccc(-c2nc3c(=O)n4c(nc3o2)CCC4)cc1
InChIInChI=1S/C18H19N3O2/c1-18(2,3)12-8-6-11(7-9-12)15-20-14-16(23-15)19-13-5-4-10-21(13)17(14)22/h6-9H,4-5,10H2,1-3H3
InChIKeyYXHVYWGGGNNKPJ-UHFFFAOYSA-N
XLogP3.30
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-6-oxa-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The IUPAC name of 5-(4-tert-butylphenyl)-6-oxa-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (CID 156702236) is 5-(4-tert-butylphenyl)-6-oxa-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.
What is the SMILES notation for 5-(4-tert-butylphenyl)-6-oxa-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The canonical SMILES for 5-(4-tert-butylphenyl)-6-oxa-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is CC(C)(C)c1ccc(-c2nc3c(=O)n4c(nc3o2)CCC4)cc1.
What is the InChIKey of 5-(4-tert-butylphenyl)-6-oxa-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The InChIKey is YXHVYWGGGNNKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2/c1-18(2,3)12-8-6-11(7-9-12)15-20-14-16(23-15)19-13-5-4-10-21(13)17(14)22/h6-9H,4-5,10H2,1-3H3.
What are the key properties of 5-(4-tert-butylphenyl)-6-oxa-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
5-(4-tert-butylphenyl)-6-oxa-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one has a molecular weight of 309.37 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-6-oxa-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is sourced from PubChem (CID 156702236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).