(7-Fluoro-3-oxo-1,2-dihydroisoindol-1-yl) 4-methylpentanoate

C14H16FNO3 — CID 22025510

IUPAC(7-fluoro-3-oxo-1,2-dihydroisoindol-1-yl) 4-methylpentanoate
SMILESCC(C)CCC(=O)OC1C2=C(C=CC=C2F)C(=O)N1
InChIInChI=1S/C14H16FNO3/c1-8(2)6-7-11(17)19-14-12-9(13(18)16-14)4-3-5-10(12)15/h3-5,8,14H,6-7H2,1-2H3,(H,16,18)
InChIKeyCADVVFALKCYGGK-UHFFFAOYSA-N
MW265.28 g/mol
LogP2.50
Rot. Bonds5

About (7-Fluoro-3-oxo-1,2-dihydroisoindol-1-yl) 4-methylpentanoate

(7-Fluoro-3-oxo-1,2-dihydroisoindol-1-yl) 4-methylpentanoate (PubChem CID 22025510) has the molecular formula C14H16FNO3 and a molecular weight of 265.28 g/mol. Its IUPAC name is (7-fluoro-3-oxo-1,2-dihydroisoindol-1-yl) 4-methylpentanoate.

Molecular Properties

Compound Name(7-Fluoro-3-oxo-1,2-dihydroisoindol-1-yl) 4-methylpentanoate
PubChem CID22025510
Molecular FormulaC14H16FNO3
Molecular Weight265.28 g/mol
Exact Mass265.11
IUPAC Name(7-fluoro-3-oxo-1,2-dihydroisoindol-1-yl) 4-methylpentanoate
SMILESCC(C)CCC(=O)OC1C2=C(C=CC=C2F)C(=O)N1
InChIInChI=1S/C14H16FNO3/c1-8(2)6-7-11(17)19-14-12-9(13(18)16-14)4-3-5-10(12)15/h3-5,8,14H,6-7H2,1-2H3,(H,16,18)
InChIKeyCADVVFALKCYGGK-UHFFFAOYSA-N
XLogP2.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity359

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7-Fluoro-3-oxo-1,2-dihydroisoindol-1-yl) 4-methylpentanoate?
The IUPAC name of (7-Fluoro-3-oxo-1,2-dihydroisoindol-1-yl) 4-methylpentanoate (CID 22025510) is (7-fluoro-3-oxo-1,2-dihydroisoindol-1-yl) 4-methylpentanoate.
What is the SMILES notation for (7-Fluoro-3-oxo-1,2-dihydroisoindol-1-yl) 4-methylpentanoate?
The canonical SMILES for (7-Fluoro-3-oxo-1,2-dihydroisoindol-1-yl) 4-methylpentanoate is CC(C)CCC(=O)OC1C2=C(C=CC=C2F)C(=O)N1.
What is the InChIKey of (7-Fluoro-3-oxo-1,2-dihydroisoindol-1-yl) 4-methylpentanoate?
The InChIKey is CADVVFALKCYGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO3/c1-8(2)6-7-11(17)19-14-12-9(13(18)16-14)4-3-5-10(12)15/h3-5,8,14H,6-7H2,1-2H3,(H,16,18).
What are the key properties of (7-Fluoro-3-oxo-1,2-dihydroisoindol-1-yl) 4-methylpentanoate?
(7-Fluoro-3-oxo-1,2-dihydroisoindol-1-yl) 4-methylpentanoate has a molecular weight of 265.28 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-Fluoro-3-oxo-1,2-dihydroisoindol-1-yl) 4-methylpentanoate is sourced from PubChem (CID 22025510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).