7-[(4R)-4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]heptanoic acid

C21H27F2NO5 — CID 11304451

IUPAC7-[(4R)-4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)OCC[C@@H]1/C=C/C(O)C(F)(F)c1ccccc1
InChIInChI=1S/C21H27F2NO5/c22-21(23,16-8-4-3-5-9-16)18(25)12-11-17-13-15-29-20(28)24(17)14-7-2-1-6-10-19(26)27/h3-5,8-9,11-12,17-18,25H,1-2,6-7,10,13-15H2,(H,26,27)/b12-11+/t17-,18?/m0/s1
InChIKeyVGHAJKLXZTVQSS-ZOVTXPBASA-N
MW411.45 g/mol
LogP3.94
Rot. Bonds11

About 7-[(4R)-4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]heptanoic acid

7-[(4R)-4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]heptanoic acid (PubChem CID 11304451) has the molecular formula C21H27F2NO5 and a molecular weight of 411.45 g/mol. Its IUPAC name is 7-[(4R)-4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(4R)-4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]heptanoic acid
PubChem CID11304451
Molecular FormulaC21H27F2NO5
Molecular Weight411.45 g/mol
Exact Mass411.19
IUPAC Name7-[(4R)-4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)OCC[C@@H]1/C=C/C(O)C(F)(F)c1ccccc1
InChIInChI=1S/C21H27F2NO5/c22-21(23,16-8-4-3-5-9-16)18(25)12-11-17-13-15-29-20(28)24(17)14-7-2-1-6-10-19(26)27/h3-5,8-9,11-12,17-18,25H,1-2,6-7,10,13-15H2,(H,26,27)/b12-11+/t17-,18?/m0/s1
InChIKeyVGHAJKLXZTVQSS-ZOVTXPBASA-N
XLogP3.94
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(4R)-4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]heptanoic acid?
The IUPAC name of 7-[(4R)-4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]heptanoic acid (CID 11304451) is 7-[(4R)-4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]heptanoic acid.
What is the SMILES notation for 7-[(4R)-4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]heptanoic acid?
The canonical SMILES for 7-[(4R)-4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]heptanoic acid is O=C(O)CCCCCCN1C(=O)OCC[C@@H]1/C=C/C(O)C(F)(F)c1ccccc1.
What is the InChIKey of 7-[(4R)-4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]heptanoic acid?
The InChIKey is VGHAJKLXZTVQSS-ZOVTXPBASA-N. The full InChI is InChI=1S/C21H27F2NO5/c22-21(23,16-8-4-3-5-9-16)18(25)12-11-17-13-15-29-20(28)24(17)14-7-2-1-6-10-19(26)27/h3-5,8-9,11-12,17-18,25H,1-2,6-7,10,13-15H2,(H,26,27)/b12-11+/t17-,18?/m0/s1.
What are the key properties of 7-[(4R)-4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]heptanoic acid?
7-[(4R)-4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]heptanoic acid has a molecular weight of 411.45 g/mol, XLogP of 3.94, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4R)-4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]heptanoic acid is sourced from PubChem (CID 11304451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).