2-[1-[3-(3-fluorophenyl)-6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]isoindole-1,3-dione

C25H18FN3O3 — CID 66831375

IUPAC2-[1-[3-(3-fluorophenyl)-6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]isoindole-1,3-dione
SMILESCc1cccc2nc(C(C)N3C(=O)c4ccccc4C3=O)c(-c3cccc(F)c3)c(=O)n12
InChIInChI=1S/C25H18FN3O3/c1-14-7-5-12-20-27-22(21(25(32)28(14)20)16-8-6-9-17(26)13-16)15(2)29-23(30)18-10-3-4-11-19(18)24(29)31/h3-13,15H,1-2H3
InChIKeyHHJGXEFTSDAYNY-UHFFFAOYSA-N
MW427.44 g/mol
LogP4.17
Rot. Bonds3

About 2-[1-[3-(3-fluorophenyl)-6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]isoindole-1,3-dione

2-[1-[3-(3-fluorophenyl)-6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]isoindole-1,3-dione (PubChem CID 66831375) has the molecular formula C25H18FN3O3 and a molecular weight of 427.44 g/mol. Its IUPAC name is 2-[1-[3-(3-fluorophenyl)-6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-[3-(3-fluorophenyl)-6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]isoindole-1,3-dione
PubChem CID66831375
Molecular FormulaC25H18FN3O3
Molecular Weight427.44 g/mol
Exact Mass427.13
IUPAC Name2-[1-[3-(3-fluorophenyl)-6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]isoindole-1,3-dione
SMILESCc1cccc2nc(C(C)N3C(=O)c4ccccc4C3=O)c(-c3cccc(F)c3)c(=O)n12
InChIInChI=1S/C25H18FN3O3/c1-14-7-5-12-20-27-22(21(25(32)28(14)20)16-8-6-9-17(26)13-16)15(2)29-23(30)18-10-3-4-11-19(18)24(29)31/h3-13,15H,1-2H3
InChIKeyHHJGXEFTSDAYNY-UHFFFAOYSA-N
XLogP4.17
TPSA71.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(3-fluorophenyl)-6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[1-[3-(3-fluorophenyl)-6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]isoindole-1,3-dione (CID 66831375) is 2-[1-[3-(3-fluorophenyl)-6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-[3-(3-fluorophenyl)-6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-[3-(3-fluorophenyl)-6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]isoindole-1,3-dione is Cc1cccc2nc(C(C)N3C(=O)c4ccccc4C3=O)c(-c3cccc(F)c3)c(=O)n12.
What is the InChIKey of 2-[1-[3-(3-fluorophenyl)-6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]isoindole-1,3-dione?
The InChIKey is HHJGXEFTSDAYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN3O3/c1-14-7-5-12-20-27-22(21(25(32)28(14)20)16-8-6-9-17(26)13-16)15(2)29-23(30)18-10-3-4-11-19(18)24(29)31/h3-13,15H,1-2H3.
What are the key properties of 2-[1-[3-(3-fluorophenyl)-6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]isoindole-1,3-dione?
2-[1-[3-(3-fluorophenyl)-6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]isoindole-1,3-dione has a molecular weight of 427.44 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(3-fluorophenyl)-6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 66831375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).