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

C18H16BrClN2O2 — CID 67726673

IUPAC2-[3-bromo-5-(4-chlorophenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
SMILESNC(=O)CN1C(=O)C(Br)CC(c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C18H16BrClN2O2/c19-15-9-14(11-5-7-12(20)8-6-11)13-3-1-2-4-16(13)22(18(15)24)10-17(21)23/h1-8,14-15H,9-10H2,(H2,21,23)
InChIKeyHXPZNPRZEFRAKG-UHFFFAOYSA-N
MW407.70 g/mol
LogP3.46
Rot. Bonds3

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

2-[3-bromo-5-(4-chlorophenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide (PubChem CID 67726673) has the molecular formula C18H16BrClN2O2 and a molecular weight of 407.70 g/mol. Its IUPAC name is 2-[3-bromo-5-(4-chlorophenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide.

Molecular Properties

Compound Name2-[3-bromo-5-(4-chlorophenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
PubChem CID67726673
Molecular FormulaC18H16BrClN2O2
Molecular Weight407.70 g/mol
Exact Mass406.01
IUPAC Name2-[3-bromo-5-(4-chlorophenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
SMILESNC(=O)CN1C(=O)C(Br)CC(c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C18H16BrClN2O2/c19-15-9-14(11-5-7-12(20)8-6-11)13-3-1-2-4-16(13)22(18(15)24)10-17(21)23/h1-8,14-15H,9-10H2,(H2,21,23)
InChIKeyHXPZNPRZEFRAKG-UHFFFAOYSA-N
XLogP3.46
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.70
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-bromo-5-(2-fluorophenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
CID 57195529
2-(3-amino-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide
CID 57036053
tert-butyl 2-[(3S,5R)-3-bromo-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetate
CID 10477770
2-[(3S,5R)-3-bromo-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(2-methylbutan-2-yl)acetamide
CID 10411137
2-[(3S,5R)-3-bromo-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(1-methylcyclohexyl)acetamide
CID 10367394
2-[5-(3-chlorophenyl)-3-[(3-methylphenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
CID 67872548
2-[7-chloro-3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
CID 67872994
2-(2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide
CID 84571944
1-(2-amino-2-oxoethyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 167920926
benzyl 3-(4-chlorophenyl)-2-oxoazetidine-1-carboxylate
CID 166438404
2-[5-fluoro-3-(4-fluorophenyl)-2-oxo-3H-indol-1-yl]acetamide
CID 178005107
1-chloro-4-(4-methylphenyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 174459513

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-5-(4-chlorophenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide?
The IUPAC name of 2-[3-bromo-5-(4-chlorophenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide (CID 67726673) is 2-[3-bromo-5-(4-chlorophenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide.
What is the SMILES notation for 2-[3-bromo-5-(4-chlorophenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide?
The canonical SMILES for 2-[3-bromo-5-(4-chlorophenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide is NC(=O)CN1C(=O)C(Br)CC(c2ccc(Cl)cc2)c2ccccc21.
What is the InChIKey of 2-[3-bromo-5-(4-chlorophenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide?
The InChIKey is HXPZNPRZEFRAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrClN2O2/c19-15-9-14(11-5-7-12(20)8-6-11)13-3-1-2-4-16(13)22(18(15)24)10-17(21)23/h1-8,14-15H,9-10H2,(H2,21,23).
What are the key properties of 2-[3-bromo-5-(4-chlorophenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide?
2-[3-bromo-5-(4-chlorophenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide has a molecular weight of 407.70 g/mol, XLogP of 3.46, 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-(4-chlorophenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide is sourced from PubChem (CID 67726673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).