7-tert-butyl-2,7,12-triazatricyclo[7.3.1.05,13]trideca-1,3,5(13),9,11-pentaene-6,8-dione

C14H13N3O2 — CID 139404981

IUPAC7-tert-butyl-2,7,12-triazatricyclo[7.3.1.05,13]trideca-1,3,5(13),9,11-pentaene-6,8-dione
SMILESCC(C)(C)N1C(=O)c2ccnc3nccc(c23)C1=O
InChIInChI=1S/C14H13N3O2/c1-14(2,3)17-12(18)8-4-6-15-11-10(8)9(13(17)19)5-7-16-11/h4-7H,1-3H3
InChIKeyPXUNOBYGCUZSEX-UHFFFAOYSA-N
MW255.28 g/mol
LogP2.02
Rot. Bonds

About 7-tert-butyl-2,7,12-triazatricyclo[7.3.1.05,13]trideca-1,3,5(13),9,11-pentaene-6,8-dione

7-tert-butyl-2,7,12-triazatricyclo[7.3.1.05,13]trideca-1,3,5(13),9,11-pentaene-6,8-dione (PubChem CID 139404981) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is 7-tert-butyl-2,7,12-triazatricyclo[7.3.1.05,13]trideca-1,3,5(13),9,11-pentaene-6,8-dione.

Molecular Properties

Compound Name7-tert-butyl-2,7,12-triazatricyclo[7.3.1.05,13]trideca-1,3,5(13),9,11-pentaene-6,8-dione
PubChem CID139404981
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Name7-tert-butyl-2,7,12-triazatricyclo[7.3.1.05,13]trideca-1,3,5(13),9,11-pentaene-6,8-dione
SMILESCC(C)(C)N1C(=O)c2ccnc3nccc(c23)C1=O
InChIInChI=1S/C14H13N3O2/c1-14(2,3)17-12(18)8-4-6-15-11-10(8)9(13(17)19)5-7-16-11/h4-7H,1-3H3
InChIKeyPXUNOBYGCUZSEX-UHFFFAOYSA-N
XLogP2.02
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-2,7,12-triazatricyclo[7.3.1.05,13]trideca-1,3,5(13),9,11-pentaene-6,8-dione?
The IUPAC name of 7-tert-butyl-2,7,12-triazatricyclo[7.3.1.05,13]trideca-1,3,5(13),9,11-pentaene-6,8-dione (CID 139404981) is 7-tert-butyl-2,7,12-triazatricyclo[7.3.1.05,13]trideca-1,3,5(13),9,11-pentaene-6,8-dione.
What is the SMILES notation for 7-tert-butyl-2,7,12-triazatricyclo[7.3.1.05,13]trideca-1,3,5(13),9,11-pentaene-6,8-dione?
The canonical SMILES for 7-tert-butyl-2,7,12-triazatricyclo[7.3.1.05,13]trideca-1,3,5(13),9,11-pentaene-6,8-dione is CC(C)(C)N1C(=O)c2ccnc3nccc(c23)C1=O.
What is the InChIKey of 7-tert-butyl-2,7,12-triazatricyclo[7.3.1.05,13]trideca-1,3,5(13),9,11-pentaene-6,8-dione?
The InChIKey is PXUNOBYGCUZSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c1-14(2,3)17-12(18)8-4-6-15-11-10(8)9(13(17)19)5-7-16-11/h4-7H,1-3H3.
What are the key properties of 7-tert-butyl-2,7,12-triazatricyclo[7.3.1.05,13]trideca-1,3,5(13),9,11-pentaene-6,8-dione?
7-tert-butyl-2,7,12-triazatricyclo[7.3.1.05,13]trideca-1,3,5(13),9,11-pentaene-6,8-dione has a molecular weight of 255.28 g/mol, XLogP of 2.02, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-2,7,12-triazatricyclo[7.3.1.05,13]trideca-1,3,5(13),9,11-pentaene-6,8-dione is sourced from PubChem (CID 139404981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).