2-[3-bromo-5-(2-methoxyphenyl)-2-oxo-7-phenylazepan-1-yl]-N-tert-butylacetamide

C25H31BrN2O3 — CID 54202250

IUPAC2-[3-bromo-5-(2-methoxyphenyl)-2-oxo-7-phenylazepan-1-yl]-N-tert-butylacetamide
SMILESCOc1ccccc1C1CC(Br)C(=O)N(CC(=O)NC(C)(C)C)C(c2ccccc2)C1
InChIInChI=1S/C25H31BrN2O3/c1-25(2,3)27-23(29)16-28-21(17-10-6-5-7-11-17)15-18(14-20(26)24(28)30)19-12-8-9-13-22(19)31-4/h5-13,18,20-21H,14-16H2,1-4H3,(H,27,29)
InChIKeyPQBNTVNOPMYFLC-UHFFFAOYSA-N
MW487.44 g/mol
LogP4.82
Rot. Bonds5

About 2-[3-bromo-5-(2-methoxyphenyl)-2-oxo-7-phenylazepan-1-yl]-N-tert-butylacetamide

2-[3-bromo-5-(2-methoxyphenyl)-2-oxo-7-phenylazepan-1-yl]-N-tert-butylacetamide (PubChem CID 54202250) has the molecular formula C25H31BrN2O3 and a molecular weight of 487.44 g/mol. Its IUPAC name is 2-[3-bromo-5-(2-methoxyphenyl)-2-oxo-7-phenylazepan-1-yl]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[3-bromo-5-(2-methoxyphenyl)-2-oxo-7-phenylazepan-1-yl]-N-tert-butylacetamide
PubChem CID54202250
Molecular FormulaC25H31BrN2O3
Molecular Weight487.44 g/mol
Exact Mass486.15
IUPAC Name2-[3-bromo-5-(2-methoxyphenyl)-2-oxo-7-phenylazepan-1-yl]-N-tert-butylacetamide
SMILESCOc1ccccc1C1CC(Br)C(=O)N(CC(=O)NC(C)(C)C)C(c2ccccc2)C1
InChIInChI=1S/C25H31BrN2O3/c1-25(2,3)27-23(29)16-28-21(17-10-6-5-7-11-17)15-18(14-20(26)24(28)30)19-12-8-9-13-22(19)31-4/h5-13,18,20-21H,14-16H2,1-4H3,(H,27,29)
InChIKeyPQBNTVNOPMYFLC-UHFFFAOYSA-N
XLogP4.82
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.44
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[3-bromo-5-(2-methoxyphenyl)-2-oxo-7-phenylazepan-1-yl]-N-tert-butylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-azido-5-(2-methoxyphenyl)-2-oxo-7-phenylazepan-1-yl]-N-tert-butylacetamide
CID 57223338
methyl 3-[[(3R,5R)-1-[2-(tert-butylamino)-2-oxoethyl]-5-(2-methoxyphenyl)-2-oxo-7-phenylazepan-3-yl]-carbamoylamino]benzoate
CID 67624604
2-[3-amino-5-(2-methylphenyl)-2-oxo-7-phenylazepan-1-yl]-N-tert-butylacetamide
CID 15908914
N-tert-butyl-2-[3-[[3-(tert-butylamino)phenyl]carbamoylamino]-2-oxo-5,7-diphenylazepan-1-yl]acetamide
CID 67726038
N-tert-butyl-2-[3-[3-(tert-butylamino)-N-carbamoylanilino]-2-oxo-5,7-diphenylazepan-1-yl]acetamide
CID 54436253
N-tert-butyl-2-[2-oxo-5,7-diphenyl-3-[(3-propan-2-ylphenyl)carbamoylamino]azepan-1-yl]acetamide
CID 67726022
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-[4-(2-methoxyphenyl)-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 82303598
N-tert-butyl-2-[3-(N-carbamoyl-3-methylanilino)-2-oxo-7-phenyl-5-thiophen-3-ylazepan-1-yl]acetamide
CID 54126865
N-tert-butyl-2-[(3-phenylcyclobutyl)amino]acetamide
CID 115356209
N-tert-butyl-2-[3-[(4-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
CID 15286031
N-tert-butyl-2-(2-methoxyphenoxy)acetamide
CID 922262

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-5-(2-methoxyphenyl)-2-oxo-7-phenylazepan-1-yl]-N-tert-butylacetamide?
The IUPAC name of 2-[3-bromo-5-(2-methoxyphenyl)-2-oxo-7-phenylazepan-1-yl]-N-tert-butylacetamide (CID 54202250) is 2-[3-bromo-5-(2-methoxyphenyl)-2-oxo-7-phenylazepan-1-yl]-N-tert-butylacetamide.
What is the SMILES notation for 2-[3-bromo-5-(2-methoxyphenyl)-2-oxo-7-phenylazepan-1-yl]-N-tert-butylacetamide?
The canonical SMILES for 2-[3-bromo-5-(2-methoxyphenyl)-2-oxo-7-phenylazepan-1-yl]-N-tert-butylacetamide is COc1ccccc1C1CC(Br)C(=O)N(CC(=O)NC(C)(C)C)C(c2ccccc2)C1.
What is the InChIKey of 2-[3-bromo-5-(2-methoxyphenyl)-2-oxo-7-phenylazepan-1-yl]-N-tert-butylacetamide?
The InChIKey is PQBNTVNOPMYFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrN2O3/c1-25(2,3)27-23(29)16-28-21(17-10-6-5-7-11-17)15-18(14-20(26)24(28)30)19-12-8-9-13-22(19)31-4/h5-13,18,20-21H,14-16H2,1-4H3,(H,27,29).
What are the key properties of 2-[3-bromo-5-(2-methoxyphenyl)-2-oxo-7-phenylazepan-1-yl]-N-tert-butylacetamide?
2-[3-bromo-5-(2-methoxyphenyl)-2-oxo-7-phenylazepan-1-yl]-N-tert-butylacetamide has a molecular weight of 487.44 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-5-(2-methoxyphenyl)-2-oxo-7-phenylazepan-1-yl]-N-tert-butylacetamide is sourced from PubChem (CID 54202250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).