4-[3-(1,3-benzoxazol-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C22H16N2O3 — CID 2866336

IUPAC4-[3-(1,3-benzoxazol-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1c1cccc(-c2nc3ccccc3o2)c1
InChIInChI=1S/C22H16N2O3/c25-21-18-12-8-9-13(10-12)19(18)22(26)24(21)15-5-3-4-14(11-15)20-23-16-6-1-2-7-17(16)27-20/h1-9,11-13,18-19H,10H2
InChIKeyYWCATHFJTOJZPZ-UHFFFAOYSA-N
MW356.38 g/mol
LogP3.81
Rot. Bonds2

About 4-[3-(1,3-benzoxazol-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[3-(1,3-benzoxazol-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 2866336) has the molecular formula C22H16N2O3 and a molecular weight of 356.38 g/mol. Its IUPAC name is 4-[3-(1,3-benzoxazol-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[3-(1,3-benzoxazol-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID2866336
Molecular FormulaC22H16N2O3
Molecular Weight356.38 g/mol
Exact Mass356.12
IUPAC Name4-[3-(1,3-benzoxazol-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1c1cccc(-c2nc3ccccc3o2)c1
InChIInChI=1S/C22H16N2O3/c25-21-18-12-8-9-13(10-12)19(18)22(26)24(21)15-5-3-4-14(11-15)20-23-16-6-1-2-7-17(16)27-20/h1-9,11-13,18-19H,10H2
InChIKeyYWCATHFJTOJZPZ-UHFFFAOYSA-N
XLogP3.81
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-[3-(1,3-benzoxazol-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[3-(1,3-benzoxazol-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 2866336) is 4-[3-(1,3-benzoxazol-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[3-(1,3-benzoxazol-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[3-(1,3-benzoxazol-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1C2C3C=CC(C3)C2C(=O)N1c1cccc(-c2nc3ccccc3o2)c1.
What is the InChIKey of 4-[3-(1,3-benzoxazol-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is YWCATHFJTOJZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O3/c25-21-18-12-8-9-13(10-12)19(18)22(26)24(21)15-5-3-4-14(11-15)20-23-16-6-1-2-7-17(16)27-20/h1-9,11-13,18-19H,10H2.
What are the key properties of 4-[3-(1,3-benzoxazol-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[3-(1,3-benzoxazol-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 356.38 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,3-benzoxazol-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 2866336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).