11-tert-butyl-5-(oxetan-3-yl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione

C15H18N4O3 — CID 159567542

IUPAC11-tert-butyl-5-(oxetan-3-yl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
SMILESCC(C)(C)c1cc2nc3c(c(=O)n2[nH]1)CN(C1COC1)C3=O
InChIInChI=1S/C15H18N4O3/c1-15(2,3)10-4-11-16-12-9(13(20)19(11)17-10)5-18(14(12)21)8-6-22-7-8/h4,8,17H,5-7H2,1-3H3
InChIKeyUOFGIVAFMAKHPZ-UHFFFAOYSA-N
MW302.33 g/mol
LogP0.67
Rot. Bonds1

About 11-tert-butyl-5-(oxetan-3-yl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione

11-tert-butyl-5-(oxetan-3-yl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione (PubChem CID 159567542) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is 11-tert-butyl-5-(oxetan-3-yl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione.

Molecular Properties

Compound Name11-tert-butyl-5-(oxetan-3-yl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
PubChem CID159567542
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Name11-tert-butyl-5-(oxetan-3-yl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
SMILESCC(C)(C)c1cc2nc3c(c(=O)n2[nH]1)CN(C1COC1)C3=O
InChIInChI=1S/C15H18N4O3/c1-15(2,3)10-4-11-16-12-9(13(20)19(11)17-10)5-18(14(12)21)8-6-22-7-8/h4,8,17H,5-7H2,1-3H3
InChIKeyUOFGIVAFMAKHPZ-UHFFFAOYSA-N
XLogP0.67
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 11-tert-butyl-5-(oxetan-3-yl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-5-(oxetan-3-yl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
The IUPAC name of 11-tert-butyl-5-(oxetan-3-yl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione (CID 159567542) is 11-tert-butyl-5-(oxetan-3-yl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione.
What is the SMILES notation for 11-tert-butyl-5-(oxetan-3-yl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
The canonical SMILES for 11-tert-butyl-5-(oxetan-3-yl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione is CC(C)(C)c1cc2nc3c(c(=O)n2[nH]1)CN(C1COC1)C3=O.
What is the InChIKey of 11-tert-butyl-5-(oxetan-3-yl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
The InChIKey is UOFGIVAFMAKHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3/c1-15(2,3)10-4-11-16-12-9(13(20)19(11)17-10)5-18(14(12)21)8-6-22-7-8/h4,8,17H,5-7H2,1-3H3.
What are the key properties of 11-tert-butyl-5-(oxetan-3-yl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
11-tert-butyl-5-(oxetan-3-yl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione has a molecular weight of 302.33 g/mol, XLogP of 0.67, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-tert-butyl-5-(oxetan-3-yl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione is sourced from PubChem (CID 159567542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).