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

C25H32F3N3O4 — CID 18943618

IUPACmethyl 3-[4-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazolidin-1-yl]cyclohexyl]propanoate
SMILESCOC(=O)CCC1CCC(N2CCN(c3ccc4c(c3)CCN(C(=O)C(F)(F)F)CC4)C2=O)CC1
InChIInChI=1S/C25H32F3N3O4/c1-35-22(32)9-4-17-2-6-20(7-3-17)30-14-15-31(24(30)34)21-8-5-18-10-12-29(13-11-19(18)16-21)23(33)25(26,27)28/h5,8,16-17,20H,2-4,6-7,9-15H2,1H3
InChIKeyRKGPZUBTZKYLFW-UHFFFAOYSA-N
MW495.54 g/mol
LogP3.93
Rot. Bonds5

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

methyl 3-[4-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazolidin-1-yl]cyclohexyl]propanoate (PubChem CID 18943618) has the molecular formula C25H32F3N3O4 and a molecular weight of 495.54 g/mol. Its IUPAC name is methyl 3-[4-[2-oxo-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-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazolidin-1-yl]cyclohexyl]propanoate
PubChem CID18943618
Molecular FormulaC25H32F3N3O4
Molecular Weight495.54 g/mol
Exact Mass495.23
IUPAC Namemethyl 3-[4-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazolidin-1-yl]cyclohexyl]propanoate
SMILESCOC(=O)CCC1CCC(N2CCN(c3ccc4c(c3)CCN(C(=O)C(F)(F)F)CC4)C2=O)CC1
InChIInChI=1S/C25H32F3N3O4/c1-35-22(32)9-4-17-2-6-20(7-3-17)30-14-15-31(24(30)34)21-8-5-18-10-12-29(13-11-19(18)16-21)23(33)25(26,27)28/h5,8,16-17,20H,2-4,6-7,9-15H2,1H3
InChIKeyRKGPZUBTZKYLFW-UHFFFAOYSA-N
XLogP3.93
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[2-oxo-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-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazolidin-1-yl]cyclohexyl]propanoate (CID 18943618) is methyl 3-[4-[2-oxo-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-oxo-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-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazolidin-1-yl]cyclohexyl]propanoate is COC(=O)CCC1CCC(N2CCN(c3ccc4c(c3)CCN(C(=O)C(F)(F)F)CC4)C2=O)CC1.
What is the InChIKey of methyl 3-[4-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazolidin-1-yl]cyclohexyl]propanoate?
The InChIKey is RKGPZUBTZKYLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N3O4/c1-35-22(32)9-4-17-2-6-20(7-3-17)30-14-15-31(24(30)34)21-8-5-18-10-12-29(13-11-19(18)16-21)23(33)25(26,27)28/h5,8,16-17,20H,2-4,6-7,9-15H2,1H3.
What are the key properties of methyl 3-[4-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazolidin-1-yl]cyclohexyl]propanoate?
methyl 3-[4-[2-oxo-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 495.54 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[2-oxo-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 18943618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).