(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)OC1NC(=O)c2cccc(F)c21
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
LogP2.55
Rot. Bonds4

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)OC1NC(=O)c2cccc(F)c21
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
XLogP2.55
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-difluoro-2,3-dihydroisoindol-1-one;guanidine;hydrochloride
CID 23221399
3,4-difluoro-2,3-dihydroisoindol-1-one
CID 23221400
(3S)-4-fluoro-3-phenacyl-2,3-dihydroisoindol-1-one
CID 164681162
[2-(4-methylpentanoyloxy)cyclohexyl] 4-methylpentanoate
CID 24959020
6-(2-chloro-6-fluorophenyl)-3,4-dimethyl-5-(4-methylpentanoyl)-1,6-dihydropyrimidin-2-one
CID 59544077
(3-methylphenyl) 4-methylpentanoate
CID 78776851
3-cyclopentyl-4-fluoro-2,3-dihydroisoindol-1-one
CID 84735172
4-(2,6-difluorophenyl)pentanoic acid
CID 135358255
5-(2,6-difluorophenyl)hexan-2-one
CID 83925322
bis(6-methylheptyl) hydrogen phosphite;4-methylsulfanylisoindole-1,3-dione
CID 70372822
2-fluoro-6-(4-methylpentanoylamino)benzoic acid
CID 43442857
[3-methyl-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
CID 90024465

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)OC1NC(=O)c2cccc(F)c21.
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 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 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).