3-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-4-yl]phenyl]propanoic acid

C23H27N3O3 — CID 22077880

IUPAC3-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-4-yl]phenyl]propanoic acid
SMILESCN1CCc2ccc(N3C(=O)NCC3c3ccc(CCC(=O)O)cc3)cc2CC1
InChIInChI=1S/C23H27N3O3/c1-25-12-10-17-7-8-20(14-19(17)11-13-25)26-21(15-24-23(26)29)18-5-2-16(3-6-18)4-9-22(27)28/h2-3,5-8,14,21H,4,9-13,15H2,1H3,(H,24,29)(H,27,28)
InChIKeyLIPGVXSWYWEBKR-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.01
Rot. Bonds5

About 3-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-4-yl]phenyl]propanoic acid

3-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-4-yl]phenyl]propanoic acid (PubChem CID 22077880) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 3-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-4-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-4-yl]phenyl]propanoic acid
PubChem CID22077880
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name3-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-4-yl]phenyl]propanoic acid
SMILESCN1CCc2ccc(N3C(=O)NCC3c3ccc(CCC(=O)O)cc3)cc2CC1
InChIInChI=1S/C23H27N3O3/c1-25-12-10-17-7-8-20(14-19(17)11-13-25)26-21(15-24-23(26)29)18-5-2-16(3-6-18)4-9-22(27)28/h2-3,5-8,14,21H,4,9-13,15H2,1H3,(H,24,29)(H,27,28)
InChIKeyLIPGVXSWYWEBKR-UHFFFAOYSA-N
XLogP3.01
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-4-yl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-4-yl]phenyl]propanoic acid (CID 22077880) is 3-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-4-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-4-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-4-yl]phenyl]propanoic acid is CN1CCc2ccc(N3C(=O)NCC3c3ccc(CCC(=O)O)cc3)cc2CC1.
What is the InChIKey of 3-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-4-yl]phenyl]propanoic acid?
The InChIKey is LIPGVXSWYWEBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-25-12-10-17-7-8-20(14-19(17)11-13-25)26-21(15-24-23(26)29)18-5-2-16(3-6-18)4-9-22(27)28/h2-3,5-8,14,21H,4,9-13,15H2,1H3,(H,24,29)(H,27,28).
What are the key properties of 3-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-4-yl]phenyl]propanoic acid?
3-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-4-yl]phenyl]propanoic acid has a molecular weight of 393.49 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 22077880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).