2-[(3S,5R)-3-bromo-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(2-methylbutan-2-yl)acetamide

C23H27BrN2O2 — CID 10411137

IUPAC2-[(3S,5R)-3-bromo-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(2-methylbutan-2-yl)acetamide
SMILESCCC(C)(C)NC(=O)CN1C(=O)[C@@H](Br)C[C@H](c2ccccc2)c2ccccc21
InChIInChI=1S/C23H27BrN2O2/c1-4-23(2,3)25-21(27)15-26-20-13-9-8-12-17(20)18(14-19(24)22(26)28)16-10-6-5-7-11-16/h5-13,18-19H,4,14-15H2,1-3H3,(H,25,27)/t18-,19+/m1/s1
InChIKeyQVQOHGSPDYJRAU-MOPGFXCFSA-N
MW443.39 g/mol
LogP4.62
Rot. Bonds5

About 2-[(3S,5R)-3-bromo-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(2-methylbutan-2-yl)acetamide

2-[(3S,5R)-3-bromo-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(2-methylbutan-2-yl)acetamide (PubChem CID 10411137) has the molecular formula C23H27BrN2O2 and a molecular weight of 443.39 g/mol. Its IUPAC name is 2-[(3S,5R)-3-bromo-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(2-methylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-[(3S,5R)-3-bromo-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(2-methylbutan-2-yl)acetamide
PubChem CID10411137
Molecular FormulaC23H27BrN2O2
Molecular Weight443.39 g/mol
Exact Mass442.13
IUPAC Name2-[(3S,5R)-3-bromo-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(2-methylbutan-2-yl)acetamide
SMILESCCC(C)(C)NC(=O)CN1C(=O)[C@@H](Br)C[C@H](c2ccccc2)c2ccccc21
InChIInChI=1S/C23H27BrN2O2/c1-4-23(2,3)25-21(27)15-26-20-13-9-8-12-17(20)18(14-19(24)22(26)28)16-10-6-5-7-11-16/h5-13,18-19H,4,14-15H2,1-3H3,(H,25,27)/t18-,19+/m1/s1
InChIKeyQVQOHGSPDYJRAU-MOPGFXCFSA-N
XLogP4.62
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.39
LogP ≤ 54.62
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-[(3S,5R)-3-bromo-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(2-methylbutan-2-yl)acetamide?
The IUPAC name of 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) is 2-[(3S,5R)-3-bromo-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(2-methylbutan-2-yl)acetamide.
What is the SMILES notation for 2-[(3S,5R)-3-bromo-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(2-methylbutan-2-yl)acetamide?
The canonical SMILES for 2-[(3S,5R)-3-bromo-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(2-methylbutan-2-yl)acetamide is CCC(C)(C)NC(=O)CN1C(=O)[C@@H](Br)C[C@H](c2ccccc2)c2ccccc21.
What is the InChIKey of 2-[(3S,5R)-3-bromo-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(2-methylbutan-2-yl)acetamide?
The InChIKey is QVQOHGSPDYJRAU-MOPGFXCFSA-N. The full InChI is InChI=1S/C23H27BrN2O2/c1-4-23(2,3)25-21(27)15-26-20-13-9-8-12-17(20)18(14-19(24)22(26)28)16-10-6-5-7-11-16/h5-13,18-19H,4,14-15H2,1-3H3,(H,25,27)/t18-,19+/m1/s1.
What are the key properties of 2-[(3S,5R)-3-bromo-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(2-methylbutan-2-yl)acetamide?
2-[(3S,5R)-3-bromo-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(2-methylbutan-2-yl)acetamide has a molecular weight of 443.39 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5R)-3-bromo-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(2-methylbutan-2-yl)acetamide is sourced from PubChem (CID 10411137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).