1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpiperazin-1-yl)ethanone

C21H25N3O — CID 667729

IUPAC1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(CC(=O)N2c3ccccc3CCc3ccccc32)CC1
InChIInChI=1S/C21H25N3O/c1-22-12-14-23(15-13-22)16-21(25)24-19-8-4-2-6-17(19)10-11-18-7-3-5-9-20(18)24/h2-9H,10-16H2,1H3
InChIKeyOXJUEUURSNQOOQ-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.70
Rot. Bonds2

About 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpiperazin-1-yl)ethanone

1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpiperazin-1-yl)ethanone (PubChem CID 667729) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpiperazin-1-yl)ethanone
PubChem CID667729
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Name1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(CC(=O)N2c3ccccc3CCc3ccccc32)CC1
InChIInChI=1S/C21H25N3O/c1-22-12-14-23(15-13-22)16-21(25)24-19-8-4-2-6-17(19)10-11-18-7-3-5-9-20(18)24/h2-9H,10-16H2,1H3
InChIKeyOXJUEUURSNQOOQ-UHFFFAOYSA-N
XLogP2.70
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpiperazin-1-yl)ethanone (CID 667729) is 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpiperazin-1-yl)ethanone is CN1CCN(CC(=O)N2c3ccccc3CCc3ccccc32)CC1.
What is the InChIKey of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is OXJUEUURSNQOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O/c1-22-12-14-23(15-13-22)16-21(25)24-19-8-4-2-6-17(19)10-11-18-7-3-5-9-20(18)24/h2-9H,10-16H2,1H3.
What are the key properties of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpiperazin-1-yl)ethanone?
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 335.45 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 667729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).