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

C25H29BrN2O2 — CID 10367394

IUPAC2-[(3S,5R)-3-bromo-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(1-methylcyclohexyl)acetamide
SMILESCC1(NC(=O)CN2C(=O)[C@@H](Br)C[C@H](c3ccccc3)c3ccccc32)CCCCC1
InChIInChI=1S/C25H29BrN2O2/c1-25(14-8-3-9-15-25)27-23(29)17-28-22-13-7-6-12-19(22)20(16-21(26)24(28)30)18-10-4-2-5-11-18/h2,4-7,10-13,20-21H,3,8-9,14-17H2,1H3,(H,27,29)/t20-,21+/m1/s1
InChIKeyIXMRDYZDQNFXHH-RTWAWAEBSA-N
MW469.42 g/mol
LogP5.16
Rot. Bonds4

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

2-[(3S,5R)-3-bromo-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(1-methylcyclohexyl)acetamide (PubChem CID 10367394) has the molecular formula C25H29BrN2O2 and a molecular weight of 469.42 g/mol. Its IUPAC name is 2-[(3S,5R)-3-bromo-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(1-methylcyclohexyl)acetamide.

Molecular Properties

Compound Name2-[(3S,5R)-3-bromo-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(1-methylcyclohexyl)acetamide
PubChem CID10367394
Molecular FormulaC25H29BrN2O2
Molecular Weight469.42 g/mol
Exact Mass468.14
IUPAC Name2-[(3S,5R)-3-bromo-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(1-methylcyclohexyl)acetamide
SMILESCC1(NC(=O)CN2C(=O)[C@@H](Br)C[C@H](c3ccccc3)c3ccccc32)CCCCC1
InChIInChI=1S/C25H29BrN2O2/c1-25(14-8-3-9-15-25)27-23(29)17-28-22-13-7-6-12-19(22)20(16-21(26)24(28)30)18-10-4-2-5-11-18/h2,4-7,10-13,20-21H,3,8-9,14-17H2,1H3,(H,27,29)/t20-,21+/m1/s1
InChIKeyIXMRDYZDQNFXHH-RTWAWAEBSA-N
XLogP5.16
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.42
LogP ≤ 55.16
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-(1-methylcyclohexyl)acetamide?
The IUPAC name of 2-[(3S,5R)-3-bromo-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(1-methylcyclohexyl)acetamide (CID 10367394) is 2-[(3S,5R)-3-bromo-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(1-methylcyclohexyl)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-(1-methylcyclohexyl)acetamide?
The canonical SMILES for 2-[(3S,5R)-3-bromo-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(1-methylcyclohexyl)acetamide is CC1(NC(=O)CN2C(=O)[C@@H](Br)C[C@H](c3ccccc3)c3ccccc32)CCCCC1.
What is the InChIKey of 2-[(3S,5R)-3-bromo-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(1-methylcyclohexyl)acetamide?
The InChIKey is IXMRDYZDQNFXHH-RTWAWAEBSA-N. The full InChI is InChI=1S/C25H29BrN2O2/c1-25(14-8-3-9-15-25)27-23(29)17-28-22-13-7-6-12-19(22)20(16-21(26)24(28)30)18-10-4-2-5-11-18/h2,4-7,10-13,20-21H,3,8-9,14-17H2,1H3,(H,27,29)/t20-,21+/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-(1-methylcyclohexyl)acetamide?
2-[(3S,5R)-3-bromo-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(1-methylcyclohexyl)acetamide has a molecular weight of 469.42 g/mol, XLogP of 5.16, 4 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-(1-methylcyclohexyl)acetamide is sourced from PubChem (CID 10367394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).