1-[9-(pyridin-2-ylamino)-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl]ethanone

C22H21N3O — CID 11688752

IUPAC1-[9-(pyridin-2-ylamino)-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl]ethanone
SMILESCC(=O)N1Cc2ccc(Nc3ccccn3)cc2CCc2ccccc21
InChIInChI=1S/C22H21N3O/c1-16(26)25-15-19-11-12-20(24-22-8-4-5-13-23-22)14-18(19)10-9-17-6-2-3-7-21(17)25/h2-8,11-14H,9-10,15H2,1H3,(H,23,24)
InChIKeyQEOKDSWAADXOCZ-UHFFFAOYSA-N
MW343.43 g/mol
LogP4.48
Rot. Bonds2

About 1-[9-(pyridin-2-ylamino)-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl]ethanone

1-[9-(pyridin-2-ylamino)-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl]ethanone (PubChem CID 11688752) has the molecular formula C22H21N3O and a molecular weight of 343.43 g/mol. Its IUPAC name is 1-[9-(pyridin-2-ylamino)-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl]ethanone.

Molecular Properties

Compound Name1-[9-(pyridin-2-ylamino)-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl]ethanone
PubChem CID11688752
Molecular FormulaC22H21N3O
Molecular Weight343.43 g/mol
Exact Mass343.17
IUPAC Name1-[9-(pyridin-2-ylamino)-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl]ethanone
SMILESCC(=O)N1Cc2ccc(Nc3ccccn3)cc2CCc2ccccc21
InChIInChI=1S/C22H21N3O/c1-16(26)25-15-19-11-12-20(24-22-8-4-5-13-23-22)14-18(19)10-9-17-6-2-3-7-21(17)25/h2-8,11-14H,9-10,15H2,1H3,(H,23,24)
InChIKeyQEOKDSWAADXOCZ-UHFFFAOYSA-N
XLogP4.48
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[9-(pyridin-2-ylamino)-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl]ethanone?
The IUPAC name of 1-[9-(pyridin-2-ylamino)-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl]ethanone (CID 11688752) is 1-[9-(pyridin-2-ylamino)-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl]ethanone.
What is the SMILES notation for 1-[9-(pyridin-2-ylamino)-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl]ethanone?
The canonical SMILES for 1-[9-(pyridin-2-ylamino)-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl]ethanone is CC(=O)N1Cc2ccc(Nc3ccccn3)cc2CCc2ccccc21.
What is the InChIKey of 1-[9-(pyridin-2-ylamino)-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl]ethanone?
The InChIKey is QEOKDSWAADXOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O/c1-16(26)25-15-19-11-12-20(24-22-8-4-5-13-23-22)14-18(19)10-9-17-6-2-3-7-21(17)25/h2-8,11-14H,9-10,15H2,1H3,(H,23,24).
What are the key properties of 1-[9-(pyridin-2-ylamino)-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl]ethanone?
1-[9-(pyridin-2-ylamino)-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl]ethanone has a molecular weight of 343.43 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-(pyridin-2-ylamino)-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl]ethanone is sourced from PubChem (CID 11688752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).