2-[(2S)-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione

C31H24N2O3 — CID 1315934

About 2-[(2S)-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione

2-[(2S)-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione (PubChem CID 1315934) has the molecular formula C31H24N2O3 and a molecular weight of 472.54 g/mol. Its IUPAC name is 2-[(2S)-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(2S)-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
• PubChem CID: 1315934
• Molecular Formula: C31H24N2O3
• Molecular Weight: 472.54 g/mol
• Exact Mass: 472.18
• IUPAC Name: 2-[(2S)-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
• SMILES: O=C([C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)N1c2ccccc2CCc2ccccc21
• InChI: InChI=1S/C31H24N2O3/c34-29-24-14-6-7-15-25(24)30(35)33(29)28(20-21-10-2-1-3-11-21)31(36)32-26-16-8-4-12-22(26)18-19-23-13-5-9-17-27(23)32/h1-17,28H,18-20H2/t28-/m0/s1
• InChIKey: QXVXQOUXSQJZPK-NDEPHWFRSA-N
• XLogP: 5.36
• TPSA: 57.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.54
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione?

The IUPAC name of 2-[(2S)-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione (CID 1315934) is 2-[(2S)-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-[(2S)-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione?

The canonical SMILES for 2-[(2S)-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione is O=C([C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)N1c2ccccc2CCc2ccccc21.

What is the InChIKey of 2-[(2S)-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione?

The InChIKey is QXVXQOUXSQJZPK-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H24N2O3/c34-29-24-14-6-7-15-25(24)30(35)33(29)28(20-21-10-2-1-3-11-21)31(36)32-26-16-8-4-12-22(26)18-19-23-13-5-9-17-27(23)32/h1-17,28H,18-20H2/t28-/m0/s1.

What are the key properties of 2-[(2S)-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione?

2-[(2S)-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione has a molecular weight of 472.54 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 1315934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).