1-(2-bromobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one

C17H14BrNO2 — CID 114336539

IUPAC1-(2-bromobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one
SMILESO=C1CCCN(C(=O)c2ccccc2Br)c2ccccc21
InChIInChI=1S/C17H14BrNO2/c18-14-8-3-1-6-12(14)17(21)19-11-5-10-16(20)13-7-2-4-9-15(13)19/h1-4,6-9H,5,10-11H2
InChIKeyICGSDHFGMYUIRR-UHFFFAOYSA-N
MW344.21 g/mol
LogP4.07
Rot. Bonds1

About 1-(2-bromobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one

1-(2-bromobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one (PubChem CID 114336539) has the molecular formula C17H14BrNO2 and a molecular weight of 344.21 g/mol. Its IUPAC name is 1-(2-bromobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one.

Molecular Properties

Compound Name1-(2-bromobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one
PubChem CID114336539
Molecular FormulaC17H14BrNO2
Molecular Weight344.21 g/mol
Exact Mass343.02
IUPAC Name1-(2-bromobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one
SMILESO=C1CCCN(C(=O)c2ccccc2Br)c2ccccc21
InChIInChI=1S/C17H14BrNO2/c18-14-8-3-1-6-12(14)17(21)19-11-5-10-16(20)13-7-2-4-9-15(13)19/h1-4,6-9H,5,10-11H2
InChIKeyICGSDHFGMYUIRR-UHFFFAOYSA-N
XLogP4.07
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one?
The IUPAC name of 1-(2-bromobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one (CID 114336539) is 1-(2-bromobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one.
What is the SMILES notation for 1-(2-bromobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one?
The canonical SMILES for 1-(2-bromobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one is O=C1CCCN(C(=O)c2ccccc2Br)c2ccccc21.
What is the InChIKey of 1-(2-bromobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one?
The InChIKey is ICGSDHFGMYUIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO2/c18-14-8-3-1-6-12(14)17(21)19-11-5-10-16(20)13-7-2-4-9-15(13)19/h1-4,6-9H,5,10-11H2.
What are the key properties of 1-(2-bromobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one?
1-(2-bromobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one has a molecular weight of 344.21 g/mol, XLogP of 4.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one is sourced from PubChem (CID 114336539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).