tert-butyl 2-[(3S,5R)-3-bromo-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetate

C22H24BrNO3 — CID 10477770

IUPACtert-butyl 2-[(3S,5R)-3-bromo-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1C(=O)[C@@H](Br)C[C@H](c2ccccc2)c2ccccc21
InChIInChI=1S/C22H24BrNO3/c1-22(2,3)27-20(25)14-24-19-12-8-7-11-16(19)17(13-18(23)21(24)26)15-9-5-4-6-10-15/h4-12,17-18H,13-14H2,1-3H3/t17-,18+/m1/s1
InChIKeyDRKBIFBRAATPEL-MSOLQXFVSA-N
MW430.34 g/mol
LogP4.66
Rot. Bonds3

About tert-butyl 2-[(3S,5R)-3-bromo-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetate

tert-butyl 2-[(3S,5R)-3-bromo-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetate (PubChem CID 10477770) has the molecular formula C22H24BrNO3 and a molecular weight of 430.34 g/mol. Its IUPAC name is tert-butyl 2-[(3S,5R)-3-bromo-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3S,5R)-3-bromo-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetate
PubChem CID10477770
Molecular FormulaC22H24BrNO3
Molecular Weight430.34 g/mol
Exact Mass429.09
IUPAC Nametert-butyl 2-[(3S,5R)-3-bromo-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1C(=O)[C@@H](Br)C[C@H](c2ccccc2)c2ccccc21
InChIInChI=1S/C22H24BrNO3/c1-22(2,3)27-20(25)14-24-19-12-8-7-11-16(19)17(13-18(23)21(24)26)15-9-5-4-6-10-15/h4-12,17-18H,13-14H2,1-3H3/t17-,18+/m1/s1
InChIKeyDRKBIFBRAATPEL-MSOLQXFVSA-N
XLogP4.66
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.34
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(3S,5R)-3-bromo-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetate 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-[(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
tert-butyl 2-[(4R)-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate
CID 125482450
2-(3-amino-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide
CID 57036053
tert-butyl 2-[(3S)-5-acetyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate
CID 13243533
2-[3-bromo-5-(2-fluorophenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
CID 57195529
tert-butyl 2-[(2R)-2-phenylaziridin-1-yl]acetate
CID 101369674
tert-butyl 2-[(3S,7S)-3-(ethylamino)-2-oxo-7-phenylazepan-1-yl]acetate
CID 71032139
ethyl 2-[5-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate
CID 70379798
tert-butyl 2-(2,3-dioxoindol-1-yl)acetate
CID 23517202
tert-butyl 2-(3-amino-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetate;2,3-dihydroxybutanedioic acid
CID 14017565
tert-butyl 2-[(4S)-2,5-dioxo-4-pyridin-3-ylimidazolidin-1-yl]acetate
CID 125482513

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3S,5R)-3-bromo-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[(3S,5R)-3-bromo-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetate (CID 10477770) is tert-butyl 2-[(3S,5R)-3-bromo-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3S,5R)-3-bromo-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3S,5R)-3-bromo-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetate is CC(C)(C)OC(=O)CN1C(=O)[C@@H](Br)C[C@H](c2ccccc2)c2ccccc21.
What is the InChIKey of tert-butyl 2-[(3S,5R)-3-bromo-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetate?
The InChIKey is DRKBIFBRAATPEL-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H24BrNO3/c1-22(2,3)27-20(25)14-24-19-12-8-7-11-16(19)17(13-18(23)21(24)26)15-9-5-4-6-10-15/h4-12,17-18H,13-14H2,1-3H3/t17-,18+/m1/s1.
What are the key properties of tert-butyl 2-[(3S,5R)-3-bromo-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetate?
tert-butyl 2-[(3S,5R)-3-bromo-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetate has a molecular weight of 430.34 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3S,5R)-3-bromo-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetate is sourced from PubChem (CID 10477770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).