2-[7-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]acetaldehyde

C27H22F3N3O2 — CID 89165480

About 2-[7-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]acetaldehyde

2-[7-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]acetaldehyde (PubChem CID 89165480) has the molecular formula C27H22F3N3O2 and a molecular weight of 477.49 g/mol. Its IUPAC name is 2-[7-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[7-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]acetaldehyde
• PubChem CID: 89165480
• Molecular Formula: C27H22F3N3O2
• Molecular Weight: 477.49 g/mol
• Exact Mass: 477.17
• IUPAC Name: 2-[7-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]acetaldehyde
• SMILES: O=CCN1CCc2ccc(-c3noc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)n3)cc2CC1
• InChI: InChI=1S/C27H22F3N3O2/c28-27(29,30)24-17-22(8-9-23(24)19-4-2-1-3-5-19)26-31-25(32-35-26)21-7-6-18-10-12-33(14-15-34)13-11-20(18)16-21/h1-9,15-17H,10-14H2
• InChIKey: NMXNBHGXDBDCLT-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 59.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.49
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[7-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]acetaldehyde?

The IUPAC name of 2-[7-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]acetaldehyde (CID 89165480) is 2-[7-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]acetaldehyde.

What is the SMILES notation for 2-[7-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]acetaldehyde?

The canonical SMILES for 2-[7-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]acetaldehyde is O=CCN1CCc2ccc(-c3noc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)n3)cc2CC1.

What is the InChIKey of 2-[7-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]acetaldehyde?

The InChIKey is NMXNBHGXDBDCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N3O2/c28-27(29,30)24-17-22(8-9-23(24)19-4-2-1-3-5-19)26-31-25(32-35-26)21-7-6-18-10-12-33(14-15-34)13-11-20(18)16-21/h1-9,15-17H,10-14H2.

What are the key properties of 2-[7-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]acetaldehyde?

2-[7-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]acetaldehyde has a molecular weight of 477.49 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]acetaldehyde is sourced from PubChem (CID 89165480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).