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

C26H32F3N3O5 — CID 15817120

IUPACmethyl 3-[4-[4-methyl-2,5-dioxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazolidin-1-yl]cyclohexyl]propanoate
SMILESCOC(=O)CCC1CCC(N2C(=O)C(C)N(c3ccc4c(c3)CCN(C(=O)C(F)(F)F)CC4)C2=O)CC1
InChIInChI=1S/C26H32F3N3O5/c1-16-23(34)32(20-7-3-17(4-8-20)5-10-22(33)37-2)25(36)31(16)21-9-6-18-11-13-30(14-12-19(18)15-21)24(35)26(27,28)29/h6,9,15-17,20H,3-5,7-8,10-14H2,1-2H3
InChIKeyBVGLAUCUSDDCLX-UHFFFAOYSA-N
MW523.55 g/mol
LogP3.85
Rot. Bonds5

About methyl 3-[4-[4-methyl-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-[4-methyl-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 15817120) has the molecular formula C26H32F3N3O5 and a molecular weight of 523.55 g/mol. Its IUPAC name is methyl 3-[4-[4-methyl-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 Namemethyl 3-[4-[4-methyl-2,5-dioxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazolidin-1-yl]cyclohexyl]propanoate
PubChem CID15817120
Molecular FormulaC26H32F3N3O5
Molecular Weight523.55 g/mol
Exact Mass523.23
IUPAC Namemethyl 3-[4-[4-methyl-2,5-dioxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazolidin-1-yl]cyclohexyl]propanoate
SMILESCOC(=O)CCC1CCC(N2C(=O)C(C)N(c3ccc4c(c3)CCN(C(=O)C(F)(F)F)CC4)C2=O)CC1
InChIInChI=1S/C26H32F3N3O5/c1-16-23(34)32(20-7-3-17(4-8-20)5-10-22(33)37-2)25(36)31(16)21-9-6-18-11-13-30(14-12-19(18)15-21)24(35)26(27,28)29/h6,9,15-17,20H,3-5,7-8,10-14H2,1-2H3
InChIKeyBVGLAUCUSDDCLX-UHFFFAOYSA-N
XLogP3.85
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.55
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[4-methyl-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-[4-methyl-2,5-dioxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazolidin-1-yl]cyclohexyl]propanoate (CID 15817120) is methyl 3-[4-[4-methyl-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-[4-methyl-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-[4-methyl-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)C(C)N(c3ccc4c(c3)CCN(C(=O)C(F)(F)F)CC4)C2=O)CC1.
What is the InChIKey of methyl 3-[4-[4-methyl-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 BVGLAUCUSDDCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N3O5/c1-16-23(34)32(20-7-3-17(4-8-20)5-10-22(33)37-2)25(36)31(16)21-9-6-18-11-13-30(14-12-19(18)15-21)24(35)26(27,28)29/h6,9,15-17,20H,3-5,7-8,10-14H2,1-2H3.
What are the key properties of methyl 3-[4-[4-methyl-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-[4-methyl-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 523.55 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[4-methyl-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 15817120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).