5-tert-butyl-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one

C14H17N3O — CID 70009396

IUPAC5-tert-butyl-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one
SMILESCC(C)(C)C1=NC=C2C=CC(=O)NC3=C2N1CC3
InChIInChI=1S/C14H17N3O/c1-14(2,3)13-15-8-9-4-5-11(18)16-10-6-7-17(13)12(9)10/h4-5,8H,6-7H2,1-3H3,(H,16,18)
InChIKeySCYBKSLSDMUMKX-UHFFFAOYSA-N
MW243.31 g/mol
LogP1.93
Rot. Bonds

About 5-tert-butyl-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one

5-tert-butyl-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one (PubChem CID 70009396) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 5-tert-butyl-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one.

Molecular Properties

Compound Name5-tert-butyl-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one
PubChem CID70009396
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name5-tert-butyl-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one
SMILESCC(C)(C)C1=NC=C2C=CC(=O)NC3=C2N1CC3
InChIInChI=1S/C14H17N3O/c1-14(2,3)13-15-8-9-4-5-11(18)16-10-6-7-17(13)12(9)10/h4-5,8H,6-7H2,1-3H3,(H,16,18)
InChIKeySCYBKSLSDMUMKX-UHFFFAOYSA-N
XLogP1.93
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one?
The IUPAC name of 5-tert-butyl-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one (CID 70009396) is 5-tert-butyl-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one.
What is the SMILES notation for 5-tert-butyl-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one?
The canonical SMILES for 5-tert-butyl-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one is CC(C)(C)C1=NC=C2C=CC(=O)NC3=C2N1CC3.
What is the InChIKey of 5-tert-butyl-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one?
The InChIKey is SCYBKSLSDMUMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-14(2,3)13-15-8-9-4-5-11(18)16-10-6-7-17(13)12(9)10/h4-5,8H,6-7H2,1-3H3,(H,16,18).
What are the key properties of 5-tert-butyl-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one?
5-tert-butyl-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one has a molecular weight of 243.31 g/mol, XLogP of 1.93, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one is sourced from PubChem (CID 70009396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).