(1S,2R,6S,7R)-4-dibenzofuran-3-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C21H15NO3 — CID 40742050

IUPAC(1S,2R,6S,7R)-4-dibenzofuran-3-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1ccc3c(c1)oc1ccccc13)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C21H15NO3/c23-20-18-11-5-6-12(9-11)19(18)21(24)22(20)13-7-8-15-14-3-1-2-4-16(14)25-17(15)10-13/h1-8,10-12,18-19H,9H2/t11-,12+,18-,19+
InChIKeyMFOVPQXDIQABKL-ALICBKBLSA-N
MW329.36 g/mol
LogP3.90
Rot. Bonds1

About (1S,2R,6S,7R)-4-dibenzofuran-3-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1S,2R,6S,7R)-4-dibenzofuran-3-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 40742050) has the molecular formula C21H15NO3 and a molecular weight of 329.36 g/mol. Its IUPAC name is (1S,2R,6S,7R)-4-dibenzofuran-3-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7R)-4-dibenzofuran-3-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID40742050
Molecular FormulaC21H15NO3
Molecular Weight329.36 g/mol
Exact Mass329.11
IUPAC Name(1S,2R,6S,7R)-4-dibenzofuran-3-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1ccc3c(c1)oc1ccccc13)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C21H15NO3/c23-20-18-11-5-6-12(9-11)19(18)21(24)22(20)13-7-8-15-14-3-1-2-4-16(14)25-17(15)10-13/h1-8,10-12,18-19H,9H2/t11-,12+,18-,19+
InChIKeyMFOVPQXDIQABKL-ALICBKBLSA-N
XLogP3.90
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R)-4-dibenzofuran-3-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,2R,6S,7R)-4-dibenzofuran-3-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 40742050) is (1S,2R,6S,7R)-4-dibenzofuran-3-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7R)-4-dibenzofuran-3-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,2R,6S,7R)-4-dibenzofuran-3-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@@H]2[C@H](C(=O)N1c1ccc3c(c1)oc1ccccc13)[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (1S,2R,6S,7R)-4-dibenzofuran-3-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is MFOVPQXDIQABKL-ALICBKBLSA-N. The full InChI is InChI=1S/C21H15NO3/c23-20-18-11-5-6-12(9-11)19(18)21(24)22(20)13-7-8-15-14-3-1-2-4-16(14)25-17(15)10-13/h1-8,10-12,18-19H,9H2/t11-,12+,18-,19+.
What are the key properties of (1S,2R,6S,7R)-4-dibenzofuran-3-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,2R,6S,7R)-4-dibenzofuran-3-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 329.36 g/mol, XLogP of 3.90, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R)-4-dibenzofuran-3-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 40742050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).