4-tert-butyl-7-oxa-2,3,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene

C12H17N3O — CID 59229723

IUPAC4-tert-butyl-7-oxa-2,3,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene
SMILESCC(C)(C)c1cc2oc3c(n2n1)CCNC3
InChIInChI=1S/C12H17N3O/c1-12(2,3)10-6-11-15(14-10)8-4-5-13-7-9(8)16-11/h6,13H,4-5,7H2,1-3H3
InChIKeyIIKKPRRZUSBJQS-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.87
Rot. Bonds

About 4-tert-butyl-7-oxa-2,3,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene

4-tert-butyl-7-oxa-2,3,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene (PubChem CID 59229723) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 4-tert-butyl-7-oxa-2,3,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene.

Molecular Properties

Compound Name4-tert-butyl-7-oxa-2,3,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene
PubChem CID59229723
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name4-tert-butyl-7-oxa-2,3,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene
SMILESCC(C)(C)c1cc2oc3c(n2n1)CCNC3
InChIInChI=1S/C12H17N3O/c1-12(2,3)10-6-11-15(14-10)8-4-5-13-7-9(8)16-11/h6,13H,4-5,7H2,1-3H3
InChIKeyIIKKPRRZUSBJQS-UHFFFAOYSA-N
XLogP1.87
TPSA42.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-7-oxa-2,3,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene?
The IUPAC name of 4-tert-butyl-7-oxa-2,3,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene (CID 59229723) is 4-tert-butyl-7-oxa-2,3,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene.
What is the SMILES notation for 4-tert-butyl-7-oxa-2,3,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene?
The canonical SMILES for 4-tert-butyl-7-oxa-2,3,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene is CC(C)(C)c1cc2oc3c(n2n1)CCNC3.
What is the InChIKey of 4-tert-butyl-7-oxa-2,3,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene?
The InChIKey is IIKKPRRZUSBJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-12(2,3)10-6-11-15(14-10)8-4-5-13-7-9(8)16-11/h6,13H,4-5,7H2,1-3H3.
What are the key properties of 4-tert-butyl-7-oxa-2,3,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene?
4-tert-butyl-7-oxa-2,3,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene has a molecular weight of 219.29 g/mol, XLogP of 1.87, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-7-oxa-2,3,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene is sourced from PubChem (CID 59229723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).