3-[4-[3-(6-fluoro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoic acid

C23H32FN3O3 — CID 139763870

About 3-[4-[3-(6-fluoro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoic acid

3-[4-[3-(6-fluoro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoic acid (PubChem CID 139763870) has the molecular formula C23H32FN3O3 and a molecular weight of 417.53 g/mol. Its IUPAC name is 3-[4-[3-(6-fluoro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[3-(6-fluoro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoic acid
• PubChem CID: 139763870
• Molecular Formula: C23H32FN3O3
• Molecular Weight: 417.53 g/mol
• Exact Mass: 417.24
• IUPAC Name: 3-[4-[3-(6-fluoro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoic acid
• SMILES: CN1CCc2ccc(N3CCN(C4CCC(CCC(=O)O)CC4)C3=O)c(F)c2CC1
• InChI: InChI=1S/C23H32FN3O3/c1-25-12-10-17-5-8-20(22(24)19(17)11-13-25)27-15-14-26(23(27)30)18-6-2-16(3-7-18)4-9-21(28)29/h5,8,16,18H,2-4,6-7,9-15H2,1H3,(H,28,29)
• InChIKey: XFSOZMRASMNZJE-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 64.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.53
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(6-fluoro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoic acid?

The IUPAC name of 3-[4-[3-(6-fluoro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoic acid (CID 139763870) is 3-[4-[3-(6-fluoro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoic acid.

What is the SMILES notation for 3-[4-[3-(6-fluoro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoic acid?

The canonical SMILES for 3-[4-[3-(6-fluoro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoic acid is CN1CCc2ccc(N3CCN(C4CCC(CCC(=O)O)CC4)C3=O)c(F)c2CC1.

What is the InChIKey of 3-[4-[3-(6-fluoro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoic acid?

The InChIKey is XFSOZMRASMNZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN3O3/c1-25-12-10-17-5-8-20(22(24)19(17)11-13-25)27-15-14-26(23(27)30)18-6-2-16(3-7-18)4-9-21(28)29/h5,8,16,18H,2-4,6-7,9-15H2,1H3,(H,28,29).

What are the key properties of 3-[4-[3-(6-fluoro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoic acid?

3-[4-[3-(6-fluoro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoic acid has a molecular weight of 417.53 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-(6-fluoro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoic acid is sourced from PubChem (CID 139763870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).