4-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C23H18N2O4 — CID 2925198

IUPAC4-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccc(N2C(=O)C3C4CCC(C4)C3C2=O)cc1
InChIInChI=1S/C23H18N2O4/c26-20-16-3-1-2-4-17(16)21(27)24(20)14-7-9-15(10-8-14)25-22(28)18-12-5-6-13(11-12)19(18)23(25)29/h1-4,7-10,12-13,18-19H,5-6,11H2
InChIKeyWDTCUIOAIZRHAE-UHFFFAOYSA-N
MW386.41 g/mol
LogP3.02
Rot. Bonds2

About 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

4-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 2925198) has the molecular formula C23H18N2O4 and a molecular weight of 386.41 g/mol. Its IUPAC name is 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name4-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID2925198
Molecular FormulaC23H18N2O4
Molecular Weight386.41 g/mol
Exact Mass386.13
IUPAC Name4-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccc(N2C(=O)C3C4CCC(C4)C3C2=O)cc1
InChIInChI=1S/C23H18N2O4/c26-20-16-3-1-2-4-17(16)21(27)24(20)14-7-9-15(10-8-14)25-22(28)18-12-5-6-13(11-12)19(18)23(25)29/h1-4,7-10,12-13,18-19H,5-6,11H2
InChIKeyWDTCUIOAIZRHAE-UHFFFAOYSA-N
XLogP3.02
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 53.02
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 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 2925198) is 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is O=C1c2ccccc2C(=O)N1c1ccc(N2C(=O)C3C4CCC(C4)C3C2=O)cc1.
What is the InChIKey of 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is WDTCUIOAIZRHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O4/c26-20-16-3-1-2-4-17(16)21(27)24(20)14-7-9-15(10-8-14)25-22(28)18-12-5-6-13(11-12)19(18)23(25)29/h1-4,7-10,12-13,18-19H,5-6,11H2.
What are the key properties of 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
4-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 386.41 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 2925198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).