1-(2-bromo-6,11-dihydro-5H-benzo[b][1]benzazepin-1-yl)ethanone

C16H14BrNO — CID 125472480

IUPAC1-(2-bromo-6,11-dihydro-5H-benzo[b][1]benzazepin-1-yl)ethanone
SMILESCC(=O)c1c(Br)ccc2c1Nc1ccccc1CC2
InChIInChI=1S/C16H14BrNO/c1-10(19)15-13(17)9-8-12-7-6-11-4-2-3-5-14(11)18-16(12)15/h2-5,8-9,18H,6-7H2,1H3
InChIKeyGGWYKGPHQDFVFN-UHFFFAOYSA-N
MW316.20 g/mol
LogP4.49
Rot. Bonds1

About 1-(2-bromo-6,11-dihydro-5H-benzo[b][1]benzazepin-1-yl)ethanone

1-(2-bromo-6,11-dihydro-5H-benzo[b][1]benzazepin-1-yl)ethanone (PubChem CID 125472480) has the molecular formula C16H14BrNO and a molecular weight of 316.20 g/mol. Its IUPAC name is 1-(2-bromo-6,11-dihydro-5H-benzo[b][1]benzazepin-1-yl)ethanone.

Molecular Properties

Compound Name1-(2-bromo-6,11-dihydro-5H-benzo[b][1]benzazepin-1-yl)ethanone
PubChem CID125472480
Molecular FormulaC16H14BrNO
Molecular Weight316.20 g/mol
Exact Mass315.03
IUPAC Name1-(2-bromo-6,11-dihydro-5H-benzo[b][1]benzazepin-1-yl)ethanone
SMILESCC(=O)c1c(Br)ccc2c1Nc1ccccc1CC2
InChIInChI=1S/C16H14BrNO/c1-10(19)15-13(17)9-8-12-7-6-11-4-2-3-5-14(11)18-16(12)15/h2-5,8-9,18H,6-7H2,1H3
InChIKeyGGWYKGPHQDFVFN-UHFFFAOYSA-N
XLogP4.49
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-6,11-dihydro-5H-benzo[b][1]benzazepin-1-yl)ethanone?
The IUPAC name of 1-(2-bromo-6,11-dihydro-5H-benzo[b][1]benzazepin-1-yl)ethanone (CID 125472480) is 1-(2-bromo-6,11-dihydro-5H-benzo[b][1]benzazepin-1-yl)ethanone.
What is the SMILES notation for 1-(2-bromo-6,11-dihydro-5H-benzo[b][1]benzazepin-1-yl)ethanone?
The canonical SMILES for 1-(2-bromo-6,11-dihydro-5H-benzo[b][1]benzazepin-1-yl)ethanone is CC(=O)c1c(Br)ccc2c1Nc1ccccc1CC2.
What is the InChIKey of 1-(2-bromo-6,11-dihydro-5H-benzo[b][1]benzazepin-1-yl)ethanone?
The InChIKey is GGWYKGPHQDFVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO/c1-10(19)15-13(17)9-8-12-7-6-11-4-2-3-5-14(11)18-16(12)15/h2-5,8-9,18H,6-7H2,1H3.
What are the key properties of 1-(2-bromo-6,11-dihydro-5H-benzo[b][1]benzazepin-1-yl)ethanone?
1-(2-bromo-6,11-dihydro-5H-benzo[b][1]benzazepin-1-yl)ethanone has a molecular weight of 316.20 g/mol, XLogP of 4.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-6,11-dihydro-5H-benzo[b][1]benzazepin-1-yl)ethanone is sourced from PubChem (CID 125472480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).