2-[3-[4-(2,4-difluorophenyl)piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C21H25F2N3O2 — CID 10178411

IUPAC2-[3-[4-(2,4-difluorophenyl)piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1CCCN1CCN(c2ccc(F)cc2F)CC1
InChIInChI=1S/C21H25F2N3O2/c22-15-6-7-19(18(23)14-15)25-12-10-24(11-13-25)8-3-9-26-20(27)16-4-1-2-5-17(16)21(26)28/h1-2,6-7,14,16-17H,3-5,8-13H2
InChIKeyAZUAWRJZUBMGEY-UHFFFAOYSA-N
MW389.45 g/mol
LogP2.43
Rot. Bonds5

About 2-[3-[4-(2,4-difluorophenyl)piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-[3-[4-(2,4-difluorophenyl)piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 10178411) has the molecular formula C21H25F2N3O2 and a molecular weight of 389.45 g/mol. Its IUPAC name is 2-[3-[4-(2,4-difluorophenyl)piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[4-(2,4-difluorophenyl)piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID10178411
Molecular FormulaC21H25F2N3O2
Molecular Weight389.45 g/mol
Exact Mass389.19
IUPAC Name2-[3-[4-(2,4-difluorophenyl)piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1CCCN1CCN(c2ccc(F)cc2F)CC1
InChIInChI=1S/C21H25F2N3O2/c22-15-6-7-19(18(23)14-15)25-12-10-24(11-13-25)8-3-9-26-20(27)16-4-1-2-5-17(16)21(26)28/h1-2,6-7,14,16-17H,3-5,8-13H2
InChIKeyAZUAWRJZUBMGEY-UHFFFAOYSA-N
XLogP2.43
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11190585
2-[3-[4-(2-hydroxyphenyl)piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11710431
2-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 10390763
1-(2,4-difluorophenyl)-4-hexylpiperazine
CID 59254947
1-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 11440314
(3aR,7aS)-2-(3-piperazin-1-ylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 104963214
2-[3-[4-(2-hydroxy-6-methoxyphenyl)piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 10135564
(3aS,7aS)-2-[3-(3-fluorophenyl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98572846
5-fluoro-2-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride
CID 69075403
2-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]isoindole-1,3-dione
CID 10692180
3,4-diethyl-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyrrolidine-2,5-dione
CID 69433853
2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl carbamate
CID 175030898

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2,4-difluorophenyl)piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[3-[4-(2,4-difluorophenyl)piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 10178411) is 2-[3-[4-(2,4-difluorophenyl)piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[3-[4-(2,4-difluorophenyl)piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[3-[4-(2,4-difluorophenyl)piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1C2CC=CCC2C(=O)N1CCCN1CCN(c2ccc(F)cc2F)CC1.
What is the InChIKey of 2-[3-[4-(2,4-difluorophenyl)piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is AZUAWRJZUBMGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3O2/c22-15-6-7-19(18(23)14-15)25-12-10-24(11-13-25)8-3-9-26-20(27)16-4-1-2-5-17(16)21(26)28/h1-2,6-7,14,16-17H,3-5,8-13H2.
What are the key properties of 2-[3-[4-(2,4-difluorophenyl)piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-[3-[4-(2,4-difluorophenyl)piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 389.45 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2,4-difluorophenyl)piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 10178411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).