ethyl 2-methyl-3-[4-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazolidin-1-yl]phenyl]propanoate

C27H30F3N3O4 — CID 18943704

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

ethyl 2-methyl-3-[4-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazolidin-1-yl]phenyl]propanoate (PubChem CID 18943704) has the molecular formula C27H30F3N3O4 and a molecular weight of 517.55 g/mol. Its IUPAC name is ethyl 2-methyl-3-[4-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazolidin-1-yl]phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl 2-methyl-3-[4-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazolidin-1-yl]phenyl]propanoate
• PubChem CID: 18943704
• Molecular Formula: C27H30F3N3O4
• Molecular Weight: 517.55 g/mol
• Exact Mass: 517.22
• IUPAC Name: ethyl 2-methyl-3-[4-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazolidin-1-yl]phenyl]propanoate
• SMILES: CCOC(=O)C(C)Cc1ccc(N2CCN(c3ccc4c(c3)CCN(C(=O)C(F)(F)F)CC4)C2=O)cc1
• InChI: InChI=1S/C27H30F3N3O4/c1-3-37-24(34)18(2)16-19-4-7-22(8-5-19)32-14-15-33(26(32)36)23-9-6-20-10-12-31(13-11-21(20)17-23)25(35)27(28,29)30/h4-9,17-18H,3,10-16H2,1-2H3
• InChIKey: SVXDUJLCXCKSBA-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 70.16 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.55
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of ethyl 2-methyl-3-[4-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazolidin-1-yl]phenyl]propanoate (CID 18943704) is ethyl 2-methyl-3-[4-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazolidin-1-yl]phenyl]propanoate.

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

The canonical SMILES for ethyl 2-methyl-3-[4-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazolidin-1-yl]phenyl]propanoate is CCOC(=O)C(C)Cc1ccc(N2CCN(c3ccc4c(c3)CCN(C(=O)C(F)(F)F)CC4)C2=O)cc1.

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

The InChIKey is SVXDUJLCXCKSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N3O4/c1-3-37-24(34)18(2)16-19-4-7-22(8-5-19)32-14-15-33(26(32)36)23-9-6-20-10-12-31(13-11-21(20)17-23)25(35)27(28,29)30/h4-9,17-18H,3,10-16H2,1-2H3.

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

ethyl 2-methyl-3-[4-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazolidin-1-yl]phenyl]propanoate has a molecular weight of 517.55 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-methyl-3-[4-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazolidin-1-yl]phenyl]propanoate is sourced from PubChem (CID 18943704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).