3-(2-oxo-3-phenylpropyl)-1-phenyl-5H-1-benzazepine-2,4-dione

C25H21NO3 — CID 159563796

IUPAC3-(2-oxo-3-phenylpropyl)-1-phenyl-5H-1-benzazepine-2,4-dione
SMILESO=C(Cc1ccccc1)CC1C(=O)Cc2ccccc2N(c2ccccc2)C1=O
InChIInChI=1S/C25H21NO3/c27-21(15-18-9-3-1-4-10-18)17-22-24(28)16-19-11-7-8-14-23(19)26(25(22)29)20-12-5-2-6-13-20/h1-14,22H,15-17H2
InChIKeyMGYKXFNEJZDFPI-UHFFFAOYSA-N
MW383.45 g/mol
LogP4.29
Rot. Bonds5

About 3-(2-oxo-3-phenylpropyl)-1-phenyl-5H-1-benzazepine-2,4-dione

3-(2-oxo-3-phenylpropyl)-1-phenyl-5H-1-benzazepine-2,4-dione (PubChem CID 159563796) has the molecular formula C25H21NO3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 3-(2-oxo-3-phenylpropyl)-1-phenyl-5H-1-benzazepine-2,4-dione.

Molecular Properties

Compound Name3-(2-oxo-3-phenylpropyl)-1-phenyl-5H-1-benzazepine-2,4-dione
PubChem CID159563796
Molecular FormulaC25H21NO3
Molecular Weight383.45 g/mol
Exact Mass383.15
IUPAC Name3-(2-oxo-3-phenylpropyl)-1-phenyl-5H-1-benzazepine-2,4-dione
SMILESO=C(Cc1ccccc1)CC1C(=O)Cc2ccccc2N(c2ccccc2)C1=O
InChIInChI=1S/C25H21NO3/c27-21(15-18-9-3-1-4-10-18)17-22-24(28)16-19-11-7-8-14-23(19)26(25(22)29)20-12-5-2-6-13-20/h1-14,22H,15-17H2
InChIKeyMGYKXFNEJZDFPI-UHFFFAOYSA-N
XLogP4.29
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-3-phenylpropyl)-1-phenyl-5H-1-benzazepine-2,4-dione?
The IUPAC name of 3-(2-oxo-3-phenylpropyl)-1-phenyl-5H-1-benzazepine-2,4-dione (CID 159563796) is 3-(2-oxo-3-phenylpropyl)-1-phenyl-5H-1-benzazepine-2,4-dione.
What is the SMILES notation for 3-(2-oxo-3-phenylpropyl)-1-phenyl-5H-1-benzazepine-2,4-dione?
The canonical SMILES for 3-(2-oxo-3-phenylpropyl)-1-phenyl-5H-1-benzazepine-2,4-dione is O=C(Cc1ccccc1)CC1C(=O)Cc2ccccc2N(c2ccccc2)C1=O.
What is the InChIKey of 3-(2-oxo-3-phenylpropyl)-1-phenyl-5H-1-benzazepine-2,4-dione?
The InChIKey is MGYKXFNEJZDFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO3/c27-21(15-18-9-3-1-4-10-18)17-22-24(28)16-19-11-7-8-14-23(19)26(25(22)29)20-12-5-2-6-13-20/h1-14,22H,15-17H2.
What are the key properties of 3-(2-oxo-3-phenylpropyl)-1-phenyl-5H-1-benzazepine-2,4-dione?
3-(2-oxo-3-phenylpropyl)-1-phenyl-5H-1-benzazepine-2,4-dione has a molecular weight of 383.45 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-3-phenylpropyl)-1-phenyl-5H-1-benzazepine-2,4-dione is sourced from PubChem (CID 159563796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).