2-[2-[4-(2-fluoro-3-methyl-2,3-dihydropyridin-6-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione

C20H23FN4O2 — CID 123596723

IUPAC2-[2-[4-(2-fluoro-3-methyl-2,3-dihydropyridin-6-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione
SMILESCC1C=CC(N2CCN(CCN3C(=O)c4ccccc4C3=O)CC2)=NC1F
InChIInChI=1S/C20H23FN4O2/c1-14-6-7-17(22-18(14)21)24-11-8-23(9-12-24)10-13-25-19(26)15-4-2-3-5-16(15)20(25)27/h2-7,14,18H,8-13H2,1H3
InChIKeyYQQAKIKJDGHDEX-UHFFFAOYSA-N
MW370.43 g/mol
LogP1.80
Rot. Bonds3

About 2-[2-[4-(2-fluoro-3-methyl-2,3-dihydropyridin-6-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione

2-[2-[4-(2-fluoro-3-methyl-2,3-dihydropyridin-6-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione (PubChem CID 123596723) has the molecular formula C20H23FN4O2 and a molecular weight of 370.43 g/mol. Its IUPAC name is 2-[2-[4-(2-fluoro-3-methyl-2,3-dihydropyridin-6-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-(2-fluoro-3-methyl-2,3-dihydropyridin-6-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione
PubChem CID123596723
Molecular FormulaC20H23FN4O2
Molecular Weight370.43 g/mol
Exact Mass370.18
IUPAC Name2-[2-[4-(2-fluoro-3-methyl-2,3-dihydropyridin-6-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione
SMILESCC1C=CC(N2CCN(CCN3C(=O)c4ccccc4C3=O)CC2)=NC1F
InChIInChI=1S/C20H23FN4O2/c1-14-6-7-17(22-18(14)21)24-11-8-23(9-12-24)10-13-25-19(26)15-4-2-3-5-16(15)20(25)27/h2-7,14,18H,8-13H2,1H3
InChIKeyYQQAKIKJDGHDEX-UHFFFAOYSA-N
XLogP1.80
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2-fluoro-3-methyl-2,3-dihydropyridin-6-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[4-(2-fluoro-3-methyl-2,3-dihydropyridin-6-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione (CID 123596723) is 2-[2-[4-(2-fluoro-3-methyl-2,3-dihydropyridin-6-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[4-(2-fluoro-3-methyl-2,3-dihydropyridin-6-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[4-(2-fluoro-3-methyl-2,3-dihydropyridin-6-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione is CC1C=CC(N2CCN(CCN3C(=O)c4ccccc4C3=O)CC2)=NC1F.
What is the InChIKey of 2-[2-[4-(2-fluoro-3-methyl-2,3-dihydropyridin-6-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione?
The InChIKey is YQQAKIKJDGHDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O2/c1-14-6-7-17(22-18(14)21)24-11-8-23(9-12-24)10-13-25-19(26)15-4-2-3-5-16(15)20(25)27/h2-7,14,18H,8-13H2,1H3.
What are the key properties of 2-[2-[4-(2-fluoro-3-methyl-2,3-dihydropyridin-6-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione?
2-[2-[4-(2-fluoro-3-methyl-2,3-dihydropyridin-6-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione has a molecular weight of 370.43 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2-fluoro-3-methyl-2,3-dihydropyridin-6-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 123596723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).