3-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2,5-dioxoimidazolidin-4-yl]cyclohexyl]propanoic acid

C23H31N3O4 — CID 22077853

About 3-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2,5-dioxoimidazolidin-4-yl]cyclohexyl]propanoic acid

3-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2,5-dioxoimidazolidin-4-yl]cyclohexyl]propanoic acid (PubChem CID 22077853) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is 3-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2,5-dioxoimidazolidin-4-yl]cyclohexyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2,5-dioxoimidazolidin-4-yl]cyclohexyl]propanoic acid
• PubChem CID: 22077853
• Molecular Formula: C23H31N3O4
• Molecular Weight: 413.52 g/mol
• Exact Mass: 413.23
• IUPAC Name: 3-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2,5-dioxoimidazolidin-4-yl]cyclohexyl]propanoic acid
• SMILES: CN1CCc2ccc(N3C(=O)NC(=O)C3C3CCC(CCC(=O)O)CC3)cc2CC1
• InChI: InChI=1S/C23H31N3O4/c1-25-12-10-16-7-8-19(14-18(16)11-13-25)26-21(22(29)24-23(26)30)17-5-2-15(3-6-17)4-9-20(27)28/h7-8,14-15,17,21H,2-6,9-13H2,1H3,(H,27,28)(H,24,29,30)
• InChIKey: QEXFSKBHTIIRGV-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 89.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.52
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2,5-dioxoimidazolidin-4-yl]cyclohexyl]propanoic acid?

The IUPAC name of 3-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2,5-dioxoimidazolidin-4-yl]cyclohexyl]propanoic acid (CID 22077853) is 3-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2,5-dioxoimidazolidin-4-yl]cyclohexyl]propanoic acid.

What is the SMILES notation for 3-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2,5-dioxoimidazolidin-4-yl]cyclohexyl]propanoic acid?

The canonical SMILES for 3-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2,5-dioxoimidazolidin-4-yl]cyclohexyl]propanoic acid is CN1CCc2ccc(N3C(=O)NC(=O)C3C3CCC(CCC(=O)O)CC3)cc2CC1.

What is the InChIKey of 3-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2,5-dioxoimidazolidin-4-yl]cyclohexyl]propanoic acid?

The InChIKey is QEXFSKBHTIIRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-25-12-10-16-7-8-19(14-18(16)11-13-25)26-21(22(29)24-23(26)30)17-5-2-15(3-6-17)4-9-20(27)28/h7-8,14-15,17,21H,2-6,9-13H2,1H3,(H,27,28)(H,24,29,30).

What are the key properties of 3-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2,5-dioxoimidazolidin-4-yl]cyclohexyl]propanoic acid?

3-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2,5-dioxoimidazolidin-4-yl]cyclohexyl]propanoic acid has a molecular weight of 413.52 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2,5-dioxoimidazolidin-4-yl]cyclohexyl]propanoic acid is sourced from PubChem (CID 22077853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).