4-methyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]deca-1(9),2(6),7-triene-3,5,10-trione

C22H13NO3 — CID 175751034

IUPAC4-methyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]deca-1(9),2(6),7-triene-3,5,10-trione
SMILESCn1c(=O)c2c3c(=O)c(c=2c1=O)=C(c1ccccc1)C=3c1ccccc1
InChIInChI=1S/C22H13NO3/c1-23-21(25)18-16-14(12-8-4-2-5-9-12)15(13-10-6-3-7-11-13)17(20(16)24)19(18)22(23)26/h2-11H,1H3
InChIKeyJOUVGLBZKYGNBW-UHFFFAOYSA-N
MW339.35 g/mol
LogP0.12
Rot. Bonds2

About 4-methyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]deca-1(9),2(6),7-triene-3,5,10-trione

4-methyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]deca-1(9),2(6),7-triene-3,5,10-trione (PubChem CID 175751034) has the molecular formula C22H13NO3 and a molecular weight of 339.35 g/mol. Its IUPAC name is 4-methyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]deca-1(9),2(6),7-triene-3,5,10-trione.

Molecular Properties

Compound Name4-methyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]deca-1(9),2(6),7-triene-3,5,10-trione
PubChem CID175751034
Molecular FormulaC22H13NO3
Molecular Weight339.35 g/mol
Exact Mass339.09
IUPAC Name4-methyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]deca-1(9),2(6),7-triene-3,5,10-trione
SMILESCn1c(=O)c2c3c(=O)c(c=2c1=O)=C(c1ccccc1)C=3c1ccccc1
InChIInChI=1S/C22H13NO3/c1-23-21(25)18-16-14(12-8-4-2-5-9-12)15(13-10-6-3-7-11-13)17(20(16)24)19(18)22(23)26/h2-11H,1H3
InChIKeyJOUVGLBZKYGNBW-UHFFFAOYSA-N
XLogP0.12
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]deca-1(9),2(6),7-triene-3,5,10-trione?
The IUPAC name of 4-methyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]deca-1(9),2(6),7-triene-3,5,10-trione (CID 175751034) is 4-methyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]deca-1(9),2(6),7-triene-3,5,10-trione.
What is the SMILES notation for 4-methyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]deca-1(9),2(6),7-triene-3,5,10-trione?
The canonical SMILES for 4-methyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]deca-1(9),2(6),7-triene-3,5,10-trione is Cn1c(=O)c2c3c(=O)c(c=2c1=O)=C(c1ccccc1)C=3c1ccccc1.
What is the InChIKey of 4-methyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]deca-1(9),2(6),7-triene-3,5,10-trione?
The InChIKey is JOUVGLBZKYGNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13NO3/c1-23-21(25)18-16-14(12-8-4-2-5-9-12)15(13-10-6-3-7-11-13)17(20(16)24)19(18)22(23)26/h2-11H,1H3.
What are the key properties of 4-methyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]deca-1(9),2(6),7-triene-3,5,10-trione?
4-methyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]deca-1(9),2(6),7-triene-3,5,10-trione has a molecular weight of 339.35 g/mol, XLogP of 0.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]deca-1(9),2(6),7-triene-3,5,10-trione is sourced from PubChem (CID 175751034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).