1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-naphthalen-1-yloxyethanone

C26H21NO2 — CID 1112978

IUPAC1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-naphthalen-1-yloxyethanone
SMILESO=C(COc1cccc2ccccc12)N1c2ccccc2CCc2ccccc21
InChIInChI=1S/C26H21NO2/c28-26(18-29-25-15-7-11-19-8-1-4-12-22(19)25)27-23-13-5-2-9-20(23)16-17-21-10-3-6-14-24(21)27/h1-15H,16-18H2
InChIKeyGNUBRPMYIYQREU-UHFFFAOYSA-N
MW379.46 g/mol
LogP5.68
Rot. Bonds3

About 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-naphthalen-1-yloxyethanone

1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-naphthalen-1-yloxyethanone (PubChem CID 1112978) has the molecular formula C26H21NO2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-naphthalen-1-yloxyethanone.

Molecular Properties

Compound Name1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-naphthalen-1-yloxyethanone
PubChem CID1112978
Molecular FormulaC26H21NO2
Molecular Weight379.46 g/mol
Exact Mass379.16
IUPAC Name1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-naphthalen-1-yloxyethanone
SMILESO=C(COc1cccc2ccccc12)N1c2ccccc2CCc2ccccc21
InChIInChI=1S/C26H21NO2/c28-26(18-29-25-15-7-11-19-8-1-4-12-22(19)25)27-23-13-5-2-9-20(23)16-17-21-10-3-6-14-24(21)27/h1-15H,16-18H2
InChIKeyGNUBRPMYIYQREU-UHFFFAOYSA-N
XLogP5.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.46
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-naphthalen-1-yloxyethanone?
The IUPAC name of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-naphthalen-1-yloxyethanone (CID 1112978) is 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-naphthalen-1-yloxyethanone.
What is the SMILES notation for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-naphthalen-1-yloxyethanone?
The canonical SMILES for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-naphthalen-1-yloxyethanone is O=C(COc1cccc2ccccc12)N1c2ccccc2CCc2ccccc21.
What is the InChIKey of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-naphthalen-1-yloxyethanone?
The InChIKey is GNUBRPMYIYQREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO2/c28-26(18-29-25-15-7-11-19-8-1-4-12-22(19)25)27-23-13-5-2-9-20(23)16-17-21-10-3-6-14-24(21)27/h1-15H,16-18H2.
What are the key properties of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-naphthalen-1-yloxyethanone?
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-naphthalen-1-yloxyethanone has a molecular weight of 379.46 g/mol, XLogP of 5.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-naphthalen-1-yloxyethanone is sourced from PubChem (CID 1112978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).