2-[3-bromo-5-(2-fluorophenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide

C18H16BrFN2O2 — CID 57195529

IUPAC2-[3-bromo-5-(2-fluorophenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
SMILESNC(=O)CN1C(=O)C(Br)CC(c2ccccc2F)c2ccccc21
InChIInChI=1S/C18H16BrFN2O2/c19-14-9-13(11-5-1-3-7-15(11)20)12-6-2-4-8-16(12)22(18(14)24)10-17(21)23/h1-8,13-14H,9-10H2,(H2,21,23)
InChIKeyAHVREBSSEFXXFT-UHFFFAOYSA-N
MW391.24 g/mol
LogP2.94
Rot. Bonds3

About 2-[3-bromo-5-(2-fluorophenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide

2-[3-bromo-5-(2-fluorophenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide (PubChem CID 57195529) has the molecular formula C18H16BrFN2O2 and a molecular weight of 391.24 g/mol. Its IUPAC name is 2-[3-bromo-5-(2-fluorophenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide.

Molecular Properties

Compound Name2-[3-bromo-5-(2-fluorophenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
PubChem CID57195529
Molecular FormulaC18H16BrFN2O2
Molecular Weight391.24 g/mol
Exact Mass390.04
IUPAC Name2-[3-bromo-5-(2-fluorophenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
SMILESNC(=O)CN1C(=O)C(Br)CC(c2ccccc2F)c2ccccc21
InChIInChI=1S/C18H16BrFN2O2/c19-14-9-13(11-5-1-3-7-15(11)20)12-6-2-4-8-16(12)22(18(14)24)10-17(21)23/h1-8,13-14H,9-10H2,(H2,21,23)
InChIKeyAHVREBSSEFXXFT-UHFFFAOYSA-N
XLogP2.94
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.24
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-[3-bromo-5-(2-fluorophenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide?
The IUPAC name of 2-[3-bromo-5-(2-fluorophenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide (CID 57195529) is 2-[3-bromo-5-(2-fluorophenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide.
What is the SMILES notation for 2-[3-bromo-5-(2-fluorophenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide?
The canonical SMILES for 2-[3-bromo-5-(2-fluorophenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide is NC(=O)CN1C(=O)C(Br)CC(c2ccccc2F)c2ccccc21.
What is the InChIKey of 2-[3-bromo-5-(2-fluorophenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide?
The InChIKey is AHVREBSSEFXXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFN2O2/c19-14-9-13(11-5-1-3-7-15(11)20)12-6-2-4-8-16(12)22(18(14)24)10-17(21)23/h1-8,13-14H,9-10H2,(H2,21,23).
What are the key properties of 2-[3-bromo-5-(2-fluorophenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide?
2-[3-bromo-5-(2-fluorophenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide has a molecular weight of 391.24 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-5-(2-fluorophenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide is sourced from PubChem (CID 57195529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).