3-bromo-5-(4-fluorophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one

C16H13BrFNO — CID 19037743

IUPAC3-bromo-5-(4-fluorophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1Nc2ccccc2C(c2ccc(F)cc2)CC1Br
InChIInChI=1S/C16H13BrFNO/c17-14-9-13(10-5-7-11(18)8-6-10)12-3-1-2-4-15(12)19-16(14)20/h1-8,13-14H,9H2,(H,19,20)
InChIKeyJYHQXEZRVQYUNX-UHFFFAOYSA-N
MW334.19 g/mol
LogP4.06
Rot. Bonds1

About 3-bromo-5-(4-fluorophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one

3-bromo-5-(4-fluorophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 19037743) has the molecular formula C16H13BrFNO and a molecular weight of 334.19 g/mol. Its IUPAC name is 3-bromo-5-(4-fluorophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name3-bromo-5-(4-fluorophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID19037743
Molecular FormulaC16H13BrFNO
Molecular Weight334.19 g/mol
Exact Mass333.02
IUPAC Name3-bromo-5-(4-fluorophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1Nc2ccccc2C(c2ccc(F)cc2)CC1Br
InChIInChI=1S/C16H13BrFNO/c17-14-9-13(10-5-7-11(18)8-6-10)12-3-1-2-4-15(12)19-16(14)20/h1-8,13-14H,9H2,(H,19,20)
InChIKeyJYHQXEZRVQYUNX-UHFFFAOYSA-N
XLogP4.06
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.19
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(4-fluorophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 3-bromo-5-(4-fluorophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 19037743) is 3-bromo-5-(4-fluorophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 3-bromo-5-(4-fluorophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 3-bromo-5-(4-fluorophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one is O=C1Nc2ccccc2C(c2ccc(F)cc2)CC1Br.
What is the InChIKey of 3-bromo-5-(4-fluorophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is JYHQXEZRVQYUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFNO/c17-14-9-13(10-5-7-11(18)8-6-10)12-3-1-2-4-15(12)19-16(14)20/h1-8,13-14H,9H2,(H,19,20).
What are the key properties of 3-bromo-5-(4-fluorophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
3-bromo-5-(4-fluorophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 334.19 g/mol, XLogP of 4.06, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(4-fluorophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 19037743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).