1-[6-acetyl-2-(2-fluoro-2-propylpentyl)-1,3-dihydroisoindol-5-yl]ethanone

C20H28FNO2 — CID 170728910

IUPAC1-[6-acetyl-2-(2-fluoro-2-propylpentyl)-1,3-dihydroisoindol-5-yl]ethanone
SMILESCCCC(F)(CCC)CN1Cc2cc(C(C)=O)c(C(C)=O)cc2C1
InChIInChI=1S/C20H28FNO2/c1-5-7-20(21,8-6-2)13-22-11-16-9-18(14(3)23)19(15(4)24)10-17(16)12-22/h9-10H,5-8,11-13H2,1-4H3
InChIKeyKZRGLXFBEZGEEF-UHFFFAOYSA-N
MW333.45 g/mol
LogP4.72
Rot. Bonds8

About 1-[6-acetyl-2-(2-fluoro-2-propylpentyl)-1,3-dihydroisoindol-5-yl]ethanone

1-[6-acetyl-2-(2-fluoro-2-propylpentyl)-1,3-dihydroisoindol-5-yl]ethanone (PubChem CID 170728910) has the molecular formula C20H28FNO2 and a molecular weight of 333.45 g/mol. Its IUPAC name is 1-[6-acetyl-2-(2-fluoro-2-propylpentyl)-1,3-dihydroisoindol-5-yl]ethanone.

Molecular Properties

Compound Name1-[6-acetyl-2-(2-fluoro-2-propylpentyl)-1,3-dihydroisoindol-5-yl]ethanone
PubChem CID170728910
Molecular FormulaC20H28FNO2
Molecular Weight333.45 g/mol
Exact Mass333.21
IUPAC Name1-[6-acetyl-2-(2-fluoro-2-propylpentyl)-1,3-dihydroisoindol-5-yl]ethanone
SMILESCCCC(F)(CCC)CN1Cc2cc(C(C)=O)c(C(C)=O)cc2C1
InChIInChI=1S/C20H28FNO2/c1-5-7-20(21,8-6-2)13-22-11-16-9-18(14(3)23)19(15(4)24)10-17(16)12-22/h9-10H,5-8,11-13H2,1-4H3
InChIKeyKZRGLXFBEZGEEF-UHFFFAOYSA-N
XLogP4.72
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[6-acetyl-2-(2-fluoro-2-propylpentyl)-1,3-dihydroisoindol-5-yl]ethanone?
The IUPAC name of 1-[6-acetyl-2-(2-fluoro-2-propylpentyl)-1,3-dihydroisoindol-5-yl]ethanone (CID 170728910) is 1-[6-acetyl-2-(2-fluoro-2-propylpentyl)-1,3-dihydroisoindol-5-yl]ethanone.
What is the SMILES notation for 1-[6-acetyl-2-(2-fluoro-2-propylpentyl)-1,3-dihydroisoindol-5-yl]ethanone?
The canonical SMILES for 1-[6-acetyl-2-(2-fluoro-2-propylpentyl)-1,3-dihydroisoindol-5-yl]ethanone is CCCC(F)(CCC)CN1Cc2cc(C(C)=O)c(C(C)=O)cc2C1.
What is the InChIKey of 1-[6-acetyl-2-(2-fluoro-2-propylpentyl)-1,3-dihydroisoindol-5-yl]ethanone?
The InChIKey is KZRGLXFBEZGEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FNO2/c1-5-7-20(21,8-6-2)13-22-11-16-9-18(14(3)23)19(15(4)24)10-17(16)12-22/h9-10H,5-8,11-13H2,1-4H3.
What are the key properties of 1-[6-acetyl-2-(2-fluoro-2-propylpentyl)-1,3-dihydroisoindol-5-yl]ethanone?
1-[6-acetyl-2-(2-fluoro-2-propylpentyl)-1,3-dihydroisoindol-5-yl]ethanone has a molecular weight of 333.45 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-acetyl-2-(2-fluoro-2-propylpentyl)-1,3-dihydroisoindol-5-yl]ethanone is sourced from PubChem (CID 170728910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).