1-[9-(1,3-oxazol-5-yl)-6H-benzo[c][1]benzazocin-5-yl]ethanone

C20H16N2O2 — CID 68895015

IUPAC1-[9-(1,3-oxazol-5-yl)-6H-benzo[c][1]benzazocin-5-yl]ethanone
SMILESCC(=O)N1Cc2ccc(-c3cnco3)cc2C=Cc2ccccc21
InChIInChI=1S/C20H16N2O2/c1-14(23)22-12-18-9-8-17(20-11-21-13-24-20)10-16(18)7-6-15-4-2-3-5-19(15)22/h2-11,13H,12H2,1H3
InChIKeyMLZDKHMIKDKAIX-UHFFFAOYSA-N
MW316.36 g/mol
LogP4.38
Rot. Bonds1

About 1-[9-(1,3-oxazol-5-yl)-6H-benzo[c][1]benzazocin-5-yl]ethanone

1-[9-(1,3-oxazol-5-yl)-6H-benzo[c][1]benzazocin-5-yl]ethanone (PubChem CID 68895015) has the molecular formula C20H16N2O2 and a molecular weight of 316.36 g/mol. Its IUPAC name is 1-[9-(1,3-oxazol-5-yl)-6H-benzo[c][1]benzazocin-5-yl]ethanone.

Molecular Properties

Compound Name1-[9-(1,3-oxazol-5-yl)-6H-benzo[c][1]benzazocin-5-yl]ethanone
PubChem CID68895015
Molecular FormulaC20H16N2O2
Molecular Weight316.36 g/mol
Exact Mass316.12
IUPAC Name1-[9-(1,3-oxazol-5-yl)-6H-benzo[c][1]benzazocin-5-yl]ethanone
SMILESCC(=O)N1Cc2ccc(-c3cnco3)cc2C=Cc2ccccc21
InChIInChI=1S/C20H16N2O2/c1-14(23)22-12-18-9-8-17(20-11-21-13-24-20)10-16(18)7-6-15-4-2-3-5-19(15)22/h2-11,13H,12H2,1H3
InChIKeyMLZDKHMIKDKAIX-UHFFFAOYSA-N
XLogP4.38
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[9-(1,3-oxazol-5-yl)-6H-benzo[c][1]benzazocin-5-yl]ethanone?
The IUPAC name of 1-[9-(1,3-oxazol-5-yl)-6H-benzo[c][1]benzazocin-5-yl]ethanone (CID 68895015) is 1-[9-(1,3-oxazol-5-yl)-6H-benzo[c][1]benzazocin-5-yl]ethanone.
What is the SMILES notation for 1-[9-(1,3-oxazol-5-yl)-6H-benzo[c][1]benzazocin-5-yl]ethanone?
The canonical SMILES for 1-[9-(1,3-oxazol-5-yl)-6H-benzo[c][1]benzazocin-5-yl]ethanone is CC(=O)N1Cc2ccc(-c3cnco3)cc2C=Cc2ccccc21.
What is the InChIKey of 1-[9-(1,3-oxazol-5-yl)-6H-benzo[c][1]benzazocin-5-yl]ethanone?
The InChIKey is MLZDKHMIKDKAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O2/c1-14(23)22-12-18-9-8-17(20-11-21-13-24-20)10-16(18)7-6-15-4-2-3-5-19(15)22/h2-11,13H,12H2,1H3.
What are the key properties of 1-[9-(1,3-oxazol-5-yl)-6H-benzo[c][1]benzazocin-5-yl]ethanone?
1-[9-(1,3-oxazol-5-yl)-6H-benzo[c][1]benzazocin-5-yl]ethanone has a molecular weight of 316.36 g/mol, XLogP of 4.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-(1,3-oxazol-5-yl)-6H-benzo[c][1]benzazocin-5-yl]ethanone is sourced from PubChem (CID 68895015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).