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

C25H30F3N3O5 — CID 18943456

IUPACmethyl 3-[4-[2,4-dioxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazolidin-1-yl]cyclohexyl]propanoate
SMILESCOC(=O)CCC1CCC(N2CC(=O)N(c3ccc4c(c3)CCN(C(=O)C(F)(F)F)CC4)C2=O)CC1
InChIInChI=1S/C25H30F3N3O5/c1-36-22(33)9-4-16-2-6-19(7-3-16)30-15-21(32)31(24(30)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
InChIKeyYRQOUJRGAFVYTJ-UHFFFAOYSA-N
MW509.53 g/mol
LogP3.46
Rot. Bonds5

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

methyl 3-[4-[2,4-dioxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazolidin-1-yl]cyclohexyl]propanoate (PubChem CID 18943456) has the molecular formula C25H30F3N3O5 and a molecular weight of 509.53 g/mol. Its IUPAC name is methyl 3-[4-[2,4-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-[2,4-dioxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazolidin-1-yl]cyclohexyl]propanoate
PubChem CID18943456
Molecular FormulaC25H30F3N3O5
Molecular Weight509.53 g/mol
Exact Mass509.21
IUPAC Namemethyl 3-[4-[2,4-dioxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazolidin-1-yl]cyclohexyl]propanoate
SMILESCOC(=O)CCC1CCC(N2CC(=O)N(c3ccc4c(c3)CCN(C(=O)C(F)(F)F)CC4)C2=O)CC1
InChIInChI=1S/C25H30F3N3O5/c1-36-22(33)9-4-16-2-6-19(7-3-16)30-15-21(32)31(24(30)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
InChIKeyYRQOUJRGAFVYTJ-UHFFFAOYSA-N
XLogP3.46
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.53
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[4-[2,4-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-[2,4-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-[2,4-dioxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazolidin-1-yl]cyclohexyl]propanoate (CID 18943456) is methyl 3-[4-[2,4-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-[2,4-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-[2,4-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(N2CC(=O)N(c3ccc4c(c3)CCN(C(=O)C(F)(F)F)CC4)C2=O)CC1.
What is the InChIKey of methyl 3-[4-[2,4-dioxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazolidin-1-yl]cyclohexyl]propanoate?
The InChIKey is YRQOUJRGAFVYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N3O5/c1-36-22(33)9-4-16-2-6-19(7-3-16)30-15-21(32)31(24(30)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-[2,4-dioxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazolidin-1-yl]cyclohexyl]propanoate?
methyl 3-[4-[2,4-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-[2,4-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 18943456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).