(3S)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one

C20H20FN3O2 — CID 7660229

IUPAC(3S)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
SMILESO=C1N[C@@H](CC(=O)N2CCN(c3ccccc3F)CC2)c2ccccc21
InChIInChI=1S/C20H20FN3O2/c21-16-7-3-4-8-18(16)23-9-11-24(12-10-23)19(25)13-17-14-5-1-2-6-15(14)20(26)22-17/h1-8,17H,9-13H2,(H,22,26)/t17-/m0/s1
InChIKeyRHVYAEILQRLGIX-KRWDZBQOSA-N
MW353.40 g/mol
LogP2.35
Rot. Bonds3

About (3S)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one

(3S)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one (PubChem CID 7660229) has the molecular formula C20H20FN3O2 and a molecular weight of 353.40 g/mol. Its IUPAC name is (3S)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name(3S)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
PubChem CID7660229
Molecular FormulaC20H20FN3O2
Molecular Weight353.40 g/mol
Exact Mass353.15
IUPAC Name(3S)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
SMILESO=C1N[C@@H](CC(=O)N2CCN(c3ccccc3F)CC2)c2ccccc21
InChIInChI=1S/C20H20FN3O2/c21-16-7-3-4-8-18(16)23-9-11-24(12-10-23)19(25)13-17-14-5-1-2-6-15(14)20(26)22-17/h1-8,17H,9-13H2,(H,22,26)/t17-/m0/s1
InChIKeyRHVYAEILQRLGIX-KRWDZBQOSA-N
XLogP2.35
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
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4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazolidine-3,5-dione
CID 110703277
(3R)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
CID 7677868
2-(cyclopropylmethylamino)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119826997
(3S)-3-[2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
CID 42170229
N-cyclopropyl-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 113158364
(5S)-5-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-dimethyl-5,7-dihydropyrrolo[2,3-d]pyrimidine-2,4,6-trione
CID 98220214
5-[2-[4-(2,3-difluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 138034526
4-amino-1-[4-(2-fluorophenyl)piperazin-1-yl]butan-1-one
CID 22692254
3-[2-[4-[(4-cyclopropyltriazol-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
CID 45172320
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-morpholin-4-ylpropane-1,3-dione
CID 108943475
2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-1-pyrrolidin-1-ylethanone
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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one?
The IUPAC name of (3S)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one (CID 7660229) is (3S)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for (3S)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for (3S)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one is O=C1N[C@@H](CC(=O)N2CCN(c3ccccc3F)CC2)c2ccccc21.
What is the InChIKey of (3S)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one?
The InChIKey is RHVYAEILQRLGIX-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H20FN3O2/c21-16-7-3-4-8-18(16)23-9-11-24(12-10-23)19(25)13-17-14-5-1-2-6-15(14)20(26)22-17/h1-8,17H,9-13H2,(H,22,26)/t17-/m0/s1.
What are the key properties of (3S)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one?
(3S)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one has a molecular weight of 353.40 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 7660229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).