methyl 3-[4-[2,5-dioxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazolidin-1-yl]cyclohexyl]propanoate

C25H30F3N3O5 — CID 18943600

About methyl 3-[4-[2,5-dioxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazolidin-1-yl]cyclohexyl]propanoate

methyl 3-[4-[2,5-dioxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazolidin-1-yl]cyclohexyl]propanoate (PubChem CID 18943600) has the molecular formula C25H30F3N3O5 and a molecular weight of 509.53 g/mol. Its IUPAC name is methyl 3-[4-[2,5-dioxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazolidin-1-yl]cyclohexyl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[4-[2,5-dioxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazolidin-1-yl]cyclohexyl]propanoate
• PubChem CID: 18943600
• Molecular Formula: C25H30F3N3O5
• Molecular Weight: 509.53 g/mol
• Exact Mass: 509.21
• IUPAC Name: methyl 3-[4-[2,5-dioxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazolidin-1-yl]cyclohexyl]propanoate
• SMILES: COC(=O)CCC1CCC(N2C(=O)CN(c3ccc4c(c3)CCN(C(=O)C(F)(F)F)CC4)C2=O)CC1
• InChI: InChI=1S/C25H30F3N3O5/c1-36-22(33)9-4-16-2-6-19(7-3-16)31-21(32)15-30(24(31)35)20-8-5-17-10-12-29(13-11-18(17)14-20)23(34)25(26,27)28/h5,8,14,16,19H,2-4,6-7,9-13,15H2,1H3
• InChIKey: WKKVOAXJEJHZON-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 87.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.53
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[2,5-dioxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazolidin-1-yl]cyclohexyl]propanoate?

The IUPAC name of methyl 3-[4-[2,5-dioxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazolidin-1-yl]cyclohexyl]propanoate (CID 18943600) is methyl 3-[4-[2,5-dioxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazolidin-1-yl]cyclohexyl]propanoate.

What is the SMILES notation for methyl 3-[4-[2,5-dioxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazolidin-1-yl]cyclohexyl]propanoate?

The canonical SMILES for methyl 3-[4-[2,5-dioxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazolidin-1-yl]cyclohexyl]propanoate is COC(=O)CCC1CCC(N2C(=O)CN(c3ccc4c(c3)CCN(C(=O)C(F)(F)F)CC4)C2=O)CC1.

What is the InChIKey of methyl 3-[4-[2,5-dioxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazolidin-1-yl]cyclohexyl]propanoate?

The InChIKey is WKKVOAXJEJHZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N3O5/c1-36-22(33)9-4-16-2-6-19(7-3-16)31-21(32)15-30(24(31)35)20-8-5-17-10-12-29(13-11-18(17)14-20)23(34)25(26,27)28/h5,8,14,16,19H,2-4,6-7,9-13,15H2,1H3.

What are the key properties of methyl 3-[4-[2,5-dioxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazolidin-1-yl]cyclohexyl]propanoate?

methyl 3-[4-[2,5-dioxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazolidin-1-yl]cyclohexyl]propanoate has a molecular weight of 509.53 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[2,5-dioxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazolidin-1-yl]cyclohexyl]propanoate is sourced from PubChem (CID 18943600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).