4-[4-(4-methylphenoxy)phenyl]-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone

C21H16N2O5 — CID 59449490

IUPAC4-[4-(4-methylphenoxy)phenyl]-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
SMILESCc1ccc(Oc2ccc(N3C(=O)C4C5C(=O)NC(=O)C5C4C3=O)cc2)cc1
InChIInChI=1S/C21H16N2O5/c1-10-2-6-12(7-3-10)28-13-8-4-11(5-9-13)23-20(26)16-14-15(17(16)21(23)27)19(25)22-18(14)24/h2-9,14-17H,1H3,(H,22,24,25)
InChIKeyACOYPWCRMGYNGO-UHFFFAOYSA-N
MW376.37 g/mol
LogP1.80
Rot. Bonds3

About 4-[4-(4-methylphenoxy)phenyl]-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone

4-[4-(4-methylphenoxy)phenyl]-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone (PubChem CID 59449490) has the molecular formula C21H16N2O5 and a molecular weight of 376.37 g/mol. Its IUPAC name is 4-[4-(4-methylphenoxy)phenyl]-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone.

Molecular Properties

Compound Name4-[4-(4-methylphenoxy)phenyl]-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
PubChem CID59449490
Molecular FormulaC21H16N2O5
Molecular Weight376.37 g/mol
Exact Mass376.11
IUPAC Name4-[4-(4-methylphenoxy)phenyl]-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
SMILESCc1ccc(Oc2ccc(N3C(=O)C4C5C(=O)NC(=O)C5C4C3=O)cc2)cc1
InChIInChI=1S/C21H16N2O5/c1-10-2-6-12(7-3-10)28-13-8-4-11(5-9-13)23-20(26)16-14-15(17(16)21(23)27)19(25)22-18(14)24/h2-9,14-17H,1H3,(H,22,24,25)
InChIKeyACOYPWCRMGYNGO-UHFFFAOYSA-N
XLogP1.80
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methylphenoxy)phenyl]-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone?
The IUPAC name of 4-[4-(4-methylphenoxy)phenyl]-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone (CID 59449490) is 4-[4-(4-methylphenoxy)phenyl]-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone.
What is the SMILES notation for 4-[4-(4-methylphenoxy)phenyl]-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone?
The canonical SMILES for 4-[4-(4-methylphenoxy)phenyl]-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone is Cc1ccc(Oc2ccc(N3C(=O)C4C5C(=O)NC(=O)C5C4C3=O)cc2)cc1.
What is the InChIKey of 4-[4-(4-methylphenoxy)phenyl]-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone?
The InChIKey is ACOYPWCRMGYNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O5/c1-10-2-6-12(7-3-10)28-13-8-4-11(5-9-13)23-20(26)16-14-15(17(16)21(23)27)19(25)22-18(14)24/h2-9,14-17H,1H3,(H,22,24,25).
What are the key properties of 4-[4-(4-methylphenoxy)phenyl]-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone?
4-[4-(4-methylphenoxy)phenyl]-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone has a molecular weight of 376.37 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylphenoxy)phenyl]-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone is sourced from PubChem (CID 59449490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).