1-[9-(5-propan-2-yl-1,3-oxazol-2-yl)-6H-benzo[c][1]benzazocin-5-yl]ethanone

C23H22N2O2 — CID 68892180

IUPAC1-[9-(5-propan-2-yl-1,3-oxazol-2-yl)-6H-benzo[c][1]benzazocin-5-yl]ethanone
SMILESCC(=O)N1Cc2ccc(-c3ncc(C(C)C)o3)cc2C=Cc2ccccc21
InChIInChI=1S/C23H22N2O2/c1-15(2)22-13-24-23(27-22)19-10-11-20-14-25(16(3)26)21-7-5-4-6-17(21)8-9-18(20)12-19/h4-13,15H,14H2,1-3H3
InChIKeyRVTYFRKHDMSVKB-UHFFFAOYSA-N
MW358.44 g/mol
LogP5.50
Rot. Bonds2

About 1-[9-(5-propan-2-yl-1,3-oxazol-2-yl)-6H-benzo[c][1]benzazocin-5-yl]ethanone

1-[9-(5-propan-2-yl-1,3-oxazol-2-yl)-6H-benzo[c][1]benzazocin-5-yl]ethanone (PubChem CID 68892180) has the molecular formula C23H22N2O2 and a molecular weight of 358.44 g/mol. Its IUPAC name is 1-[9-(5-propan-2-yl-1,3-oxazol-2-yl)-6H-benzo[c][1]benzazocin-5-yl]ethanone.

Molecular Properties

Compound Name1-[9-(5-propan-2-yl-1,3-oxazol-2-yl)-6H-benzo[c][1]benzazocin-5-yl]ethanone
PubChem CID68892180
Molecular FormulaC23H22N2O2
Molecular Weight358.44 g/mol
Exact Mass358.17
IUPAC Name1-[9-(5-propan-2-yl-1,3-oxazol-2-yl)-6H-benzo[c][1]benzazocin-5-yl]ethanone
SMILESCC(=O)N1Cc2ccc(-c3ncc(C(C)C)o3)cc2C=Cc2ccccc21
InChIInChI=1S/C23H22N2O2/c1-15(2)22-13-24-23(27-22)19-10-11-20-14-25(16(3)26)21-7-5-4-6-17(21)8-9-18(20)12-19/h4-13,15H,14H2,1-3H3
InChIKeyRVTYFRKHDMSVKB-UHFFFAOYSA-N
XLogP5.50
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.44
LogP ≤ 55.50
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-(5-propan-2-yl-1,3-oxazol-2-yl)-6H-benzo[c][1]benzazocin-5-yl]ethanone?
The IUPAC name of 1-[9-(5-propan-2-yl-1,3-oxazol-2-yl)-6H-benzo[c][1]benzazocin-5-yl]ethanone (CID 68892180) is 1-[9-(5-propan-2-yl-1,3-oxazol-2-yl)-6H-benzo[c][1]benzazocin-5-yl]ethanone.
What is the SMILES notation for 1-[9-(5-propan-2-yl-1,3-oxazol-2-yl)-6H-benzo[c][1]benzazocin-5-yl]ethanone?
The canonical SMILES for 1-[9-(5-propan-2-yl-1,3-oxazol-2-yl)-6H-benzo[c][1]benzazocin-5-yl]ethanone is CC(=O)N1Cc2ccc(-c3ncc(C(C)C)o3)cc2C=Cc2ccccc21.
What is the InChIKey of 1-[9-(5-propan-2-yl-1,3-oxazol-2-yl)-6H-benzo[c][1]benzazocin-5-yl]ethanone?
The InChIKey is RVTYFRKHDMSVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O2/c1-15(2)22-13-24-23(27-22)19-10-11-20-14-25(16(3)26)21-7-5-4-6-17(21)8-9-18(20)12-19/h4-13,15H,14H2,1-3H3.
What are the key properties of 1-[9-(5-propan-2-yl-1,3-oxazol-2-yl)-6H-benzo[c][1]benzazocin-5-yl]ethanone?
1-[9-(5-propan-2-yl-1,3-oxazol-2-yl)-6H-benzo[c][1]benzazocin-5-yl]ethanone has a molecular weight of 358.44 g/mol, XLogP of 5.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-(5-propan-2-yl-1,3-oxazol-2-yl)-6H-benzo[c][1]benzazocin-5-yl]ethanone is sourced from PubChem (CID 68892180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).