4-[8-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-4,5-dihydro-[1,2]oxazolo[5,4-d][1]benzazepin-6-yl]benzonitrile

C24H20N4O2 — CID 72694284

About 4-[8-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-4,5-dihydro-[1,2]oxazolo[5,4-d][1]benzazepin-6-yl]benzonitrile

4-[8-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-4,5-dihydro-[1,2]oxazolo[5,4-d][1]benzazepin-6-yl]benzonitrile (PubChem CID 72694284) has the molecular formula C24H20N4O2 and a molecular weight of 396.45 g/mol. Its IUPAC name is 4-[8-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-4,5-dihydro-[1,2]oxazolo[5,4-d][1]benzazepin-6-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[8-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-4,5-dihydro-[1,2]oxazolo[5,4-d][1]benzazepin-6-yl]benzonitrile
• PubChem CID: 72694284
• Molecular Formula: C24H20N4O2
• Molecular Weight: 396.45 g/mol
• Exact Mass: 396.16
• IUPAC Name: 4-[8-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-4,5-dihydro-[1,2]oxazolo[5,4-d][1]benzazepin-6-yl]benzonitrile
• SMILES: Cc1noc(C)c1-c1ccc2c(c1)N(c1ccc(C#N)cc1)CCc1onc(C)c1-2
• InChI: InChI=1S/C24H20N4O2/c1-14-23(16(3)29-26-14)18-6-9-20-21(12-18)28(19-7-4-17(13-25)5-8-19)11-10-22-24(20)15(2)27-30-22/h4-9,12H,10-11H2,1-3H3
• InChIKey: UGOHWPYAOADQPN-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 79.09 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.45
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[8-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-4,5-dihydro-[1,2]oxazolo[5,4-d][1]benzazepin-6-yl]benzonitrile?

The IUPAC name of 4-[8-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-4,5-dihydro-[1,2]oxazolo[5,4-d][1]benzazepin-6-yl]benzonitrile (CID 72694284) is 4-[8-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-4,5-dihydro-[1,2]oxazolo[5,4-d][1]benzazepin-6-yl]benzonitrile.

What is the SMILES notation for 4-[8-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-4,5-dihydro-[1,2]oxazolo[5,4-d][1]benzazepin-6-yl]benzonitrile?

The canonical SMILES for 4-[8-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-4,5-dihydro-[1,2]oxazolo[5,4-d][1]benzazepin-6-yl]benzonitrile is Cc1noc(C)c1-c1ccc2c(c1)N(c1ccc(C#N)cc1)CCc1onc(C)c1-2.

What is the InChIKey of 4-[8-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-4,5-dihydro-[1,2]oxazolo[5,4-d][1]benzazepin-6-yl]benzonitrile?

The InChIKey is UGOHWPYAOADQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O2/c1-14-23(16(3)29-26-14)18-6-9-20-21(12-18)28(19-7-4-17(13-25)5-8-19)11-10-22-24(20)15(2)27-30-22/h4-9,12H,10-11H2,1-3H3.

What are the key properties of 4-[8-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-4,5-dihydro-[1,2]oxazolo[5,4-d][1]benzazepin-6-yl]benzonitrile?

4-[8-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-4,5-dihydro-[1,2]oxazolo[5,4-d][1]benzazepin-6-yl]benzonitrile has a molecular weight of 396.45 g/mol, XLogP of 5.49, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-4,5-dihydro-[1,2]oxazolo[5,4-d][1]benzazepin-6-yl]benzonitrile is sourced from PubChem (CID 72694284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).