3-[4-[2-oxo-3-[3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazolidin-1-yl]cyclohexyl]propanoic acid

C24H32F3N3O3 — CID 70141208

IUPAC3-[4-[2-oxo-3-[3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazolidin-1-yl]cyclohexyl]propanoic acid
SMILESO=C(O)CCC1CCC(N2CCN(c3ccc4c(c3)CCN(CC(F)(F)F)CC4)C2=O)CC1
InChIInChI=1S/C24H32F3N3O3/c25-24(26,27)16-28-11-9-18-4-7-21(15-19(18)10-12-28)30-14-13-29(23(30)33)20-5-1-17(2-6-20)3-8-22(31)32/h4,7,15,17,20H,1-3,5-6,8-14,16H2,(H,31,32)
InChIKeyMPARVCVRYXPQET-UHFFFAOYSA-N
MW467.53 g/mol
LogP4.32
Rot. Bonds6

About 3-[4-[2-oxo-3-[3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazolidin-1-yl]cyclohexyl]propanoic acid

3-[4-[2-oxo-3-[3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazolidin-1-yl]cyclohexyl]propanoic acid (PubChem CID 70141208) has the molecular formula C24H32F3N3O3 and a molecular weight of 467.53 g/mol. Its IUPAC name is 3-[4-[2-oxo-3-[3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazolidin-1-yl]cyclohexyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-oxo-3-[3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazolidin-1-yl]cyclohexyl]propanoic acid
PubChem CID70141208
Molecular FormulaC24H32F3N3O3
Molecular Weight467.53 g/mol
Exact Mass467.24
IUPAC Name3-[4-[2-oxo-3-[3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazolidin-1-yl]cyclohexyl]propanoic acid
SMILESO=C(O)CCC1CCC(N2CCN(c3ccc4c(c3)CCN(CC(F)(F)F)CC4)C2=O)CC1
InChIInChI=1S/C24H32F3N3O3/c25-24(26,27)16-28-11-9-18-4-7-21(15-19(18)10-12-28)30-14-13-29(23(30)33)20-5-1-17(2-6-20)3-8-22(31)32/h4,7,15,17,20H,1-3,5-6,8-14,16H2,(H,31,32)
InChIKeyMPARVCVRYXPQET-UHFFFAOYSA-N
XLogP4.32
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoic acid;hydrochloride
CID 18943734
3-[4-[3-(6-fluoro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoic acid
CID 139763870
ethyl 8-[3-[4-(3-ethoxy-3-oxopropyl)cyclohexyl]-2-oxoimidazolidin-1-yl]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylate;hydrochloride
CID 70104457
2-[methylsulfonyl-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]amino]acetic acid
CID 70101462
3-[4-[3-(6-fluoro-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoic acid;hydrochloride
CID 70140638
methyl 3-[4-[3-(3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoate
CID 139763854
3-[4-[3-methyl-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-oxo-1,2,4-triazol-4-yl]cyclohexyl]propanoic acid
CID 18943413
2-[benzenesulfonyl-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]amino]acetic acid
CID 70104830
3-[4-[5-hydroxy-3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazol-1-yl]cyclohexyl]propanoic acid
CID 54518790
3-[4-[4-hydroxy-3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazol-1-yl]cyclohexyl]propanoic acid
CID 54561509
methyl 2-[[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]amino]acetate
CID 70103829
methyl 4-[3-[6-(aminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-oxoimidazolidin-1-yl]cyclohexane-1-carboxylate
CID 21308191

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-oxo-3-[3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazolidin-1-yl]cyclohexyl]propanoic acid?
The IUPAC name of 3-[4-[2-oxo-3-[3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazolidin-1-yl]cyclohexyl]propanoic acid (CID 70141208) is 3-[4-[2-oxo-3-[3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazolidin-1-yl]cyclohexyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-oxo-3-[3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazolidin-1-yl]cyclohexyl]propanoic acid?
The canonical SMILES for 3-[4-[2-oxo-3-[3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazolidin-1-yl]cyclohexyl]propanoic acid is O=C(O)CCC1CCC(N2CCN(c3ccc4c(c3)CCN(CC(F)(F)F)CC4)C2=O)CC1.
What is the InChIKey of 3-[4-[2-oxo-3-[3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazolidin-1-yl]cyclohexyl]propanoic acid?
The InChIKey is MPARVCVRYXPQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3N3O3/c25-24(26,27)16-28-11-9-18-4-7-21(15-19(18)10-12-28)30-14-13-29(23(30)33)20-5-1-17(2-6-20)3-8-22(31)32/h4,7,15,17,20H,1-3,5-6,8-14,16H2,(H,31,32).
What are the key properties of 3-[4-[2-oxo-3-[3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazolidin-1-yl]cyclohexyl]propanoic acid?
3-[4-[2-oxo-3-[3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazolidin-1-yl]cyclohexyl]propanoic acid has a molecular weight of 467.53 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-oxo-3-[3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazolidin-1-yl]cyclohexyl]propanoic acid is sourced from PubChem (CID 70141208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).