2-[6-fluoro-5-(4-formylpiperidin-1-yl)-1-hydroxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide

C19H22FN3O5 — CID 155218788

IUPAC2-[6-fluoro-5-(4-formylpiperidin-1-yl)-1-hydroxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide
SMILESNC(=O)C(CCC=O)N1C(=O)c2cc(N3CCC(C=O)CC3)c(F)cc2C1O
InChIInChI=1S/C19H22FN3O5/c20-14-8-12-13(9-16(14)22-5-3-11(10-25)4-6-22)19(28)23(18(12)27)15(17(21)26)2-1-7-24/h7-11,15,18,27H,1-6H2,(H2,21,26)
InChIKeyWLCYARAOIMBHHR-UHFFFAOYSA-N
MW391.40 g/mol
LogP0.52
Rot. Bonds7

About 2-[6-fluoro-5-(4-formylpiperidin-1-yl)-1-hydroxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide

2-[6-fluoro-5-(4-formylpiperidin-1-yl)-1-hydroxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide (PubChem CID 155218788) has the molecular formula C19H22FN3O5 and a molecular weight of 391.40 g/mol. Its IUPAC name is 2-[6-fluoro-5-(4-formylpiperidin-1-yl)-1-hydroxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide.

Molecular Properties

Compound Name2-[6-fluoro-5-(4-formylpiperidin-1-yl)-1-hydroxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide
PubChem CID155218788
Molecular FormulaC19H22FN3O5
Molecular Weight391.40 g/mol
Exact Mass391.15
IUPAC Name2-[6-fluoro-5-(4-formylpiperidin-1-yl)-1-hydroxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide
SMILESNC(=O)C(CCC=O)N1C(=O)c2cc(N3CCC(C=O)CC3)c(F)cc2C1O
InChIInChI=1S/C19H22FN3O5/c20-14-8-12-13(9-16(14)22-5-3-11(10-25)4-6-22)19(28)23(18(12)27)15(17(21)26)2-1-7-24/h7-11,15,18,27H,1-6H2,(H2,21,26)
InChIKeyWLCYARAOIMBHHR-UHFFFAOYSA-N
XLogP0.52
TPSA121.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-5-(4-formylpiperidin-1-yl)-1-hydroxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide?
The IUPAC name of 2-[6-fluoro-5-(4-formylpiperidin-1-yl)-1-hydroxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide (CID 155218788) is 2-[6-fluoro-5-(4-formylpiperidin-1-yl)-1-hydroxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide.
What is the SMILES notation for 2-[6-fluoro-5-(4-formylpiperidin-1-yl)-1-hydroxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide?
The canonical SMILES for 2-[6-fluoro-5-(4-formylpiperidin-1-yl)-1-hydroxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide is NC(=O)C(CCC=O)N1C(=O)c2cc(N3CCC(C=O)CC3)c(F)cc2C1O.
What is the InChIKey of 2-[6-fluoro-5-(4-formylpiperidin-1-yl)-1-hydroxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide?
The InChIKey is WLCYARAOIMBHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O5/c20-14-8-12-13(9-16(14)22-5-3-11(10-25)4-6-22)19(28)23(18(12)27)15(17(21)26)2-1-7-24/h7-11,15,18,27H,1-6H2,(H2,21,26).
What are the key properties of 2-[6-fluoro-5-(4-formylpiperidin-1-yl)-1-hydroxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide?
2-[6-fluoro-5-(4-formylpiperidin-1-yl)-1-hydroxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide has a molecular weight of 391.40 g/mol, XLogP of 0.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-5-(4-formylpiperidin-1-yl)-1-hydroxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide is sourced from PubChem (CID 155218788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).