1-[(11Z)-2-chloro-9-pyridin-4-yl-6H-benzo[c][1]benzazocin-5-yl]ethanone

C22H17ClN2O — CID 69199967

IUPAC1-[(11Z)-2-chloro-9-pyridin-4-yl-6H-benzo[c][1]benzazocin-5-yl]ethanone
SMILESCC(=O)N1Cc2ccc(-c3ccncc3)cc2/C=C\c2cc(Cl)ccc21
InChIInChI=1S/C22H17ClN2O/c1-15(26)25-14-20-5-3-17(16-8-10-24-11-9-16)12-18(20)2-4-19-13-21(23)6-7-22(19)25/h2-13H,14H2,1H3/b4-2-
InChIKeyACOPLBSUOMRFAI-RQOWECAXSA-N
MW360.84 g/mol
LogP5.44
Rot. Bonds1

About 1-[(11Z)-2-chloro-9-pyridin-4-yl-6H-benzo[c][1]benzazocin-5-yl]ethanone

1-[(11Z)-2-chloro-9-pyridin-4-yl-6H-benzo[c][1]benzazocin-5-yl]ethanone (PubChem CID 69199967) has the molecular formula C22H17ClN2O and a molecular weight of 360.84 g/mol. Its IUPAC name is 1-[(11Z)-2-chloro-9-pyridin-4-yl-6H-benzo[c][1]benzazocin-5-yl]ethanone.

Molecular Properties

Compound Name1-[(11Z)-2-chloro-9-pyridin-4-yl-6H-benzo[c][1]benzazocin-5-yl]ethanone
PubChem CID69199967
Molecular FormulaC22H17ClN2O
Molecular Weight360.84 g/mol
Exact Mass360.10
IUPAC Name1-[(11Z)-2-chloro-9-pyridin-4-yl-6H-benzo[c][1]benzazocin-5-yl]ethanone
SMILESCC(=O)N1Cc2ccc(-c3ccncc3)cc2/C=C\c2cc(Cl)ccc21
InChIInChI=1S/C22H17ClN2O/c1-15(26)25-14-20-5-3-17(16-8-10-24-11-9-16)12-18(20)2-4-19-13-21(23)6-7-22(19)25/h2-13H,14H2,1H3/b4-2-
InChIKeyACOPLBSUOMRFAI-RQOWECAXSA-N
XLogP5.44
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.84
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[(11Z)-2-chloro-9-pyridin-4-yl-6H-benzo[c][1]benzazocin-5-yl]ethanone?
The IUPAC name of 1-[(11Z)-2-chloro-9-pyridin-4-yl-6H-benzo[c][1]benzazocin-5-yl]ethanone (CID 69199967) is 1-[(11Z)-2-chloro-9-pyridin-4-yl-6H-benzo[c][1]benzazocin-5-yl]ethanone.
What is the SMILES notation for 1-[(11Z)-2-chloro-9-pyridin-4-yl-6H-benzo[c][1]benzazocin-5-yl]ethanone?
The canonical SMILES for 1-[(11Z)-2-chloro-9-pyridin-4-yl-6H-benzo[c][1]benzazocin-5-yl]ethanone is CC(=O)N1Cc2ccc(-c3ccncc3)cc2/C=C\c2cc(Cl)ccc21.
What is the InChIKey of 1-[(11Z)-2-chloro-9-pyridin-4-yl-6H-benzo[c][1]benzazocin-5-yl]ethanone?
The InChIKey is ACOPLBSUOMRFAI-RQOWECAXSA-N. The full InChI is InChI=1S/C22H17ClN2O/c1-15(26)25-14-20-5-3-17(16-8-10-24-11-9-16)12-18(20)2-4-19-13-21(23)6-7-22(19)25/h2-13H,14H2,1H3/b4-2-.
What are the key properties of 1-[(11Z)-2-chloro-9-pyridin-4-yl-6H-benzo[c][1]benzazocin-5-yl]ethanone?
1-[(11Z)-2-chloro-9-pyridin-4-yl-6H-benzo[c][1]benzazocin-5-yl]ethanone has a molecular weight of 360.84 g/mol, XLogP of 5.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(11Z)-2-chloro-9-pyridin-4-yl-6H-benzo[c][1]benzazocin-5-yl]ethanone is sourced from PubChem (CID 69199967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).