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

C23H21N3O — CID 69196155

IUPAC1-[9-(pyridin-3-ylmethylamino)-6H-benzo[c][1]benzazocin-5-yl]ethanone
SMILESCC(=O)N1Cc2ccc(NCc3cccnc3)cc2C=Cc2ccccc21
InChIInChI=1S/C23H21N3O/c1-17(27)26-16-21-10-11-22(25-15-18-5-4-12-24-14-18)13-20(21)9-8-19-6-2-3-7-23(19)26/h2-14,25H,15-16H2,1H3
InChIKeyVODRURSOCZQIBR-UHFFFAOYSA-N
MW355.44 g/mol
LogP4.73
Rot. Bonds3

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

1-[9-(pyridin-3-ylmethylamino)-6H-benzo[c][1]benzazocin-5-yl]ethanone (PubChem CID 69196155) has the molecular formula C23H21N3O and a molecular weight of 355.44 g/mol. Its IUPAC name is 1-[9-(pyridin-3-ylmethylamino)-6H-benzo[c][1]benzazocin-5-yl]ethanone.

Molecular Properties

Compound Name1-[9-(pyridin-3-ylmethylamino)-6H-benzo[c][1]benzazocin-5-yl]ethanone
PubChem CID69196155
Molecular FormulaC23H21N3O
Molecular Weight355.44 g/mol
Exact Mass355.17
IUPAC Name1-[9-(pyridin-3-ylmethylamino)-6H-benzo[c][1]benzazocin-5-yl]ethanone
SMILESCC(=O)N1Cc2ccc(NCc3cccnc3)cc2C=Cc2ccccc21
InChIInChI=1S/C23H21N3O/c1-17(27)26-16-21-10-11-22(25-15-18-5-4-12-24-14-18)13-20(21)9-8-19-6-2-3-7-23(19)26/h2-14,25H,15-16H2,1H3
InChIKeyVODRURSOCZQIBR-UHFFFAOYSA-N
XLogP4.73
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 54.73
H-Bond Donors ≤ 51
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-(pyridin-3-ylmethylamino)-6H-benzo[c][1]benzazocin-5-yl]ethanone?
The IUPAC name of 1-[9-(pyridin-3-ylmethylamino)-6H-benzo[c][1]benzazocin-5-yl]ethanone (CID 69196155) is 1-[9-(pyridin-3-ylmethylamino)-6H-benzo[c][1]benzazocin-5-yl]ethanone.
What is the SMILES notation for 1-[9-(pyridin-3-ylmethylamino)-6H-benzo[c][1]benzazocin-5-yl]ethanone?
The canonical SMILES for 1-[9-(pyridin-3-ylmethylamino)-6H-benzo[c][1]benzazocin-5-yl]ethanone is CC(=O)N1Cc2ccc(NCc3cccnc3)cc2C=Cc2ccccc21.
What is the InChIKey of 1-[9-(pyridin-3-ylmethylamino)-6H-benzo[c][1]benzazocin-5-yl]ethanone?
The InChIKey is VODRURSOCZQIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O/c1-17(27)26-16-21-10-11-22(25-15-18-5-4-12-24-14-18)13-20(21)9-8-19-6-2-3-7-23(19)26/h2-14,25H,15-16H2,1H3.
What are the key properties of 1-[9-(pyridin-3-ylmethylamino)-6H-benzo[c][1]benzazocin-5-yl]ethanone?
1-[9-(pyridin-3-ylmethylamino)-6H-benzo[c][1]benzazocin-5-yl]ethanone has a molecular weight of 355.44 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-(pyridin-3-ylmethylamino)-6H-benzo[c][1]benzazocin-5-yl]ethanone is sourced from PubChem (CID 69196155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).