1-[7-[(1S)-1-hydroxy-2,2-diphenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-phenylethane-1,2-dione

C31H27NO4 — CID 26333072

About 1-[7-[(1S)-1-hydroxy-2,2-diphenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-phenylethane-1,2-dione

1-[7-[(1S)-1-hydroxy-2,2-diphenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-phenylethane-1,2-dione (PubChem CID 26333072) has the molecular formula C31H27NO4 and a molecular weight of 477.56 g/mol. Its IUPAC name is 1-[7-[(1S)-1-hydroxy-2,2-diphenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-phenylethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[7-[(1S)-1-hydroxy-2,2-diphenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-phenylethane-1,2-dione
• PubChem CID: 26333072
• Molecular Formula: C31H27NO4
• Molecular Weight: 477.56 g/mol
• Exact Mass: 477.19
• IUPAC Name: 1-[7-[(1S)-1-hydroxy-2,2-diphenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-phenylethane-1,2-dione
• SMILES: O=C(C(=O)N1CCOc2ccc([C@@H](O)C(c3ccccc3)c3ccccc3)cc2C1)c1ccccc1
• InChI: InChI=1S/C31H27NO4/c33-29(28(22-10-4-1-5-11-22)23-12-6-2-7-13-23)25-16-17-27-26(20-25)21-32(18-19-36-27)31(35)30(34)24-14-8-3-9-15-24/h1-17,20,28-29,33H,18-19,21H2/t29-/m1/s1
• InChIKey: WKDPLYXOUKFKIY-GDLZYMKVSA-N
• XLogP: 5.16
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.56
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[7-[(1S)-1-hydroxy-2,2-diphenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-phenylethane-1,2-dione?

The IUPAC name of 1-[7-[(1S)-1-hydroxy-2,2-diphenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-phenylethane-1,2-dione (CID 26333072) is 1-[7-[(1S)-1-hydroxy-2,2-diphenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-phenylethane-1,2-dione.

What is the SMILES notation for 1-[7-[(1S)-1-hydroxy-2,2-diphenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-phenylethane-1,2-dione?

The canonical SMILES for 1-[7-[(1S)-1-hydroxy-2,2-diphenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-phenylethane-1,2-dione is O=C(C(=O)N1CCOc2ccc([C@@H](O)C(c3ccccc3)c3ccccc3)cc2C1)c1ccccc1.

What is the InChIKey of 1-[7-[(1S)-1-hydroxy-2,2-diphenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-phenylethane-1,2-dione?

The InChIKey is WKDPLYXOUKFKIY-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H27NO4/c33-29(28(22-10-4-1-5-11-22)23-12-6-2-7-13-23)25-16-17-27-26(20-25)21-32(18-19-36-27)31(35)30(34)24-14-8-3-9-15-24/h1-17,20,28-29,33H,18-19,21H2/t29-/m1/s1.

What are the key properties of 1-[7-[(1S)-1-hydroxy-2,2-diphenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-phenylethane-1,2-dione?

1-[7-[(1S)-1-hydroxy-2,2-diphenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-phenylethane-1,2-dione has a molecular weight of 477.56 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[(1S)-1-hydroxy-2,2-diphenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-phenylethane-1,2-dione is sourced from PubChem (CID 26333072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).