1-(6-phenyl-10,10a-dihydrobenzo[b][1]benzazepin-11-yl)ethanone

C22H19NO — CID 177474781

IUPAC1-(6-phenyl-10,10a-dihydrobenzo[b][1]benzazepin-11-yl)ethanone
SMILESCC(=O)N1c2ccccc2C=C(c2ccccc2)C2=CC=CCC21
InChIInChI=1S/C22H19NO/c1-16(24)23-21-13-7-5-11-18(21)15-20(17-9-3-2-4-10-17)19-12-6-8-14-22(19)23/h2-13,15,22H,14H2,1H3
InChIKeyXSINYWGYDVWHEH-UHFFFAOYSA-N
MW313.40 g/mol
LogP4.85
Rot. Bonds1

About 1-(6-phenyl-10,10a-dihydrobenzo[b][1]benzazepin-11-yl)ethanone

1-(6-phenyl-10,10a-dihydrobenzo[b][1]benzazepin-11-yl)ethanone (PubChem CID 177474781) has the molecular formula C22H19NO and a molecular weight of 313.40 g/mol. Its IUPAC name is 1-(6-phenyl-10,10a-dihydrobenzo[b][1]benzazepin-11-yl)ethanone.

Molecular Properties

Compound Name1-(6-phenyl-10,10a-dihydrobenzo[b][1]benzazepin-11-yl)ethanone
PubChem CID177474781
Molecular FormulaC22H19NO
Molecular Weight313.40 g/mol
Exact Mass313.15
IUPAC Name1-(6-phenyl-10,10a-dihydrobenzo[b][1]benzazepin-11-yl)ethanone
SMILESCC(=O)N1c2ccccc2C=C(c2ccccc2)C2=CC=CCC21
InChIInChI=1S/C22H19NO/c1-16(24)23-21-13-7-5-11-18(21)15-20(17-9-3-2-4-10-17)19-12-6-8-14-22(19)23/h2-13,15,22H,14H2,1H3
InChIKeyXSINYWGYDVWHEH-UHFFFAOYSA-N
XLogP4.85
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(6-phenyl-10,10a-dihydrobenzo[b][1]benzazepin-11-yl)ethanone?
The IUPAC name of 1-(6-phenyl-10,10a-dihydrobenzo[b][1]benzazepin-11-yl)ethanone (CID 177474781) is 1-(6-phenyl-10,10a-dihydrobenzo[b][1]benzazepin-11-yl)ethanone.
What is the SMILES notation for 1-(6-phenyl-10,10a-dihydrobenzo[b][1]benzazepin-11-yl)ethanone?
The canonical SMILES for 1-(6-phenyl-10,10a-dihydrobenzo[b][1]benzazepin-11-yl)ethanone is CC(=O)N1c2ccccc2C=C(c2ccccc2)C2=CC=CCC21.
What is the InChIKey of 1-(6-phenyl-10,10a-dihydrobenzo[b][1]benzazepin-11-yl)ethanone?
The InChIKey is XSINYWGYDVWHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO/c1-16(24)23-21-13-7-5-11-18(21)15-20(17-9-3-2-4-10-17)19-12-6-8-14-22(19)23/h2-13,15,22H,14H2,1H3.
What are the key properties of 1-(6-phenyl-10,10a-dihydrobenzo[b][1]benzazepin-11-yl)ethanone?
1-(6-phenyl-10,10a-dihydrobenzo[b][1]benzazepin-11-yl)ethanone has a molecular weight of 313.40 g/mol, XLogP of 4.85, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-phenyl-10,10a-dihydrobenzo[b][1]benzazepin-11-yl)ethanone is sourced from PubChem (CID 177474781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).