4,8-diphenyl-2,4,6-triazatricyclo[5.2.1.02,6]decane-3,5-dione

C19H17N3O2 — CID 611750

IUPAC4,8-diphenyl-2,4,6-triazatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=c1n(-c2ccccc2)c(=O)n2n1C1CC(c3ccccc3)C2C1
InChIInChI=1S/C19H17N3O2/c23-18-20(14-9-5-2-6-10-14)19(24)22-17-12-15(21(18)22)11-16(17)13-7-3-1-4-8-13/h1-10,15-17H,11-12H2
InChIKeySBNUXGWWBGGFKL-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.47
Rot. Bonds2

About 4,8-diphenyl-2,4,6-triazatricyclo[5.2.1.02,6]decane-3,5-dione

4,8-diphenyl-2,4,6-triazatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 611750) has the molecular formula C19H17N3O2 and a molecular weight of 319.36 g/mol. Its IUPAC name is 4,8-diphenyl-2,4,6-triazatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name4,8-diphenyl-2,4,6-triazatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID611750
Molecular FormulaC19H17N3O2
Molecular Weight319.36 g/mol
Exact Mass319.13
IUPAC Name4,8-diphenyl-2,4,6-triazatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=c1n(-c2ccccc2)c(=O)n2n1C1CC(c3ccccc3)C2C1
InChIInChI=1S/C19H17N3O2/c23-18-20(14-9-5-2-6-10-14)19(24)22-17-12-15(21(18)22)11-16(17)13-7-3-1-4-8-13/h1-10,15-17H,11-12H2
InChIKeySBNUXGWWBGGFKL-UHFFFAOYSA-N
XLogP2.47
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,8-diphenyl-2,4,6-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of 4,8-diphenyl-2,4,6-triazatricyclo[5.2.1.02,6]decane-3,5-dione (CID 611750) is 4,8-diphenyl-2,4,6-triazatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for 4,8-diphenyl-2,4,6-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for 4,8-diphenyl-2,4,6-triazatricyclo[5.2.1.02,6]decane-3,5-dione is O=c1n(-c2ccccc2)c(=O)n2n1C1CC(c3ccccc3)C2C1.
What is the InChIKey of 4,8-diphenyl-2,4,6-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is SBNUXGWWBGGFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2/c23-18-20(14-9-5-2-6-10-14)19(24)22-17-12-15(21(18)22)11-16(17)13-7-3-1-4-8-13/h1-10,15-17H,11-12H2.
What are the key properties of 4,8-diphenyl-2,4,6-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
4,8-diphenyl-2,4,6-triazatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 319.36 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-diphenyl-2,4,6-triazatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 611750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).