3-[3-fluoro-4-[2-oxo-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-1-yl]phenyl]propanoic acid

C22H24FN3O3 — CID 18943531

IUPAC3-[3-fluoro-4-[2-oxo-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-1-yl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(N2CCN(c3ccc4c(c3)CCNCC4)C2=O)c(F)c1
InChIInChI=1S/C22H24FN3O3/c23-19-13-15(2-6-21(27)28)1-5-20(19)26-12-11-25(22(26)29)18-4-3-16-7-9-24-10-8-17(16)14-18/h1,3-5,13-14,24H,2,6-12H2,(H,27,28)
InChIKeyGNZLKJXLESZUIK-UHFFFAOYSA-N
MW397.45 g/mol
LogP2.98
Rot. Bonds5

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

3-[3-fluoro-4-[2-oxo-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-1-yl]phenyl]propanoic acid (PubChem CID 18943531) has the molecular formula C22H24FN3O3 and a molecular weight of 397.45 g/mol. Its IUPAC name is 3-[3-fluoro-4-[2-oxo-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-1-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-fluoro-4-[2-oxo-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-1-yl]phenyl]propanoic acid
PubChem CID18943531
Molecular FormulaC22H24FN3O3
Molecular Weight397.45 g/mol
Exact Mass397.18
IUPAC Name3-[3-fluoro-4-[2-oxo-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-1-yl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(N2CCN(c3ccc4c(c3)CCNCC4)C2=O)c(F)c1
InChIInChI=1S/C22H24FN3O3/c23-19-13-15(2-6-21(27)28)1-5-20(19)26-12-11-25(22(26)29)18-4-3-16-7-9-24-10-8-17(16)14-18/h1,3-5,13-14,24H,2,6-12H2,(H,27,28)
InChIKeyGNZLKJXLESZUIK-UHFFFAOYSA-N
XLogP2.98
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[2-oxo-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-1-yl]phenyl]propanoic acid?
The IUPAC name of 3-[3-fluoro-4-[2-oxo-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-1-yl]phenyl]propanoic acid (CID 18943531) is 3-[3-fluoro-4-[2-oxo-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-1-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-fluoro-4-[2-oxo-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-1-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-fluoro-4-[2-oxo-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-1-yl]phenyl]propanoic acid is O=C(O)CCc1ccc(N2CCN(c3ccc4c(c3)CCNCC4)C2=O)c(F)c1.
What is the InChIKey of 3-[3-fluoro-4-[2-oxo-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-1-yl]phenyl]propanoic acid?
The InChIKey is GNZLKJXLESZUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O3/c23-19-13-15(2-6-21(27)28)1-5-20(19)26-12-11-25(22(26)29)18-4-3-16-7-9-24-10-8-17(16)14-18/h1,3-5,13-14,24H,2,6-12H2,(H,27,28).
What are the key properties of 3-[3-fluoro-4-[2-oxo-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-1-yl]phenyl]propanoic acid?
3-[3-fluoro-4-[2-oxo-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-1-yl]phenyl]propanoic acid has a molecular weight of 397.45 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[2-oxo-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-1-yl]phenyl]propanoic acid is sourced from PubChem (CID 18943531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).