1-(3,8-dibromo-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone

C16H13Br2NO — CID 71513548

IUPAC1-(3,8-dibromo-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone
SMILESCC(=O)N1c2ccc(Br)cc2CCc2cc(Br)ccc21
InChIInChI=1S/C16H13Br2NO/c1-10(20)19-15-6-4-13(17)8-11(15)2-3-12-9-14(18)5-7-16(12)19/h4-9H,2-3H2,1H3
InChIKeyCEIBUNUZYOZGEG-UHFFFAOYSA-N
MW395.09 g/mol
LogP4.99
Rot. Bonds

About 1-(3,8-dibromo-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone

1-(3,8-dibromo-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone (PubChem CID 71513548) has the molecular formula C16H13Br2NO and a molecular weight of 395.09 g/mol. Its IUPAC name is 1-(3,8-dibromo-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone.

Molecular Properties

Compound Name1-(3,8-dibromo-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone
PubChem CID71513548
Molecular FormulaC16H13Br2NO
Molecular Weight395.09 g/mol
Exact Mass392.94
IUPAC Name1-(3,8-dibromo-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone
SMILESCC(=O)N1c2ccc(Br)cc2CCc2cc(Br)ccc21
InChIInChI=1S/C16H13Br2NO/c1-10(20)19-15-6-4-13(17)8-11(15)2-3-12-9-14(18)5-7-16(12)19/h4-9H,2-3H2,1H3
InChIKeyCEIBUNUZYOZGEG-UHFFFAOYSA-N
XLogP4.99
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.09
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3,8-dibromo-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone?
The IUPAC name of 1-(3,8-dibromo-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone (CID 71513548) is 1-(3,8-dibromo-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone.
What is the SMILES notation for 1-(3,8-dibromo-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone?
The canonical SMILES for 1-(3,8-dibromo-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone is CC(=O)N1c2ccc(Br)cc2CCc2cc(Br)ccc21.
What is the InChIKey of 1-(3,8-dibromo-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone?
The InChIKey is CEIBUNUZYOZGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br2NO/c1-10(20)19-15-6-4-13(17)8-11(15)2-3-12-9-14(18)5-7-16(12)19/h4-9H,2-3H2,1H3.
What are the key properties of 1-(3,8-dibromo-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone?
1-(3,8-dibromo-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone has a molecular weight of 395.09 g/mol, XLogP of 4.99, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,8-dibromo-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone is sourced from PubChem (CID 71513548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).