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

C25H18FN3O3 — CID 67509656

IUPAC2-[2-[3-(3-fluorophenyl)-6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]isoindole-1,3-dione
SMILESCc1cccc2nc(CCN3C(=O)c4ccccc4C3=O)c(-c3cccc(F)c3)c(=O)n12
InChIInChI=1S/C25H18FN3O3/c1-15-6-4-11-21-27-20(22(25(32)29(15)21)16-7-5-8-17(26)14-16)12-13-28-23(30)18-9-2-3-10-19(18)24(28)31/h2-11,14H,12-13H2,1H3
InChIKeyXYCCMBVLMJZXCK-UHFFFAOYSA-N
MW427.44 g/mol
LogP3.65
Rot. Bonds4

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

2-[2-[3-(3-fluorophenyl)-6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]isoindole-1,3-dione (PubChem CID 67509656) has the molecular formula C25H18FN3O3 and a molecular weight of 427.44 g/mol. Its IUPAC name is 2-[2-[3-(3-fluorophenyl)-6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[3-(3-fluorophenyl)-6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]isoindole-1,3-dione
PubChem CID67509656
Molecular FormulaC25H18FN3O3
Molecular Weight427.44 g/mol
Exact Mass427.13
IUPAC Name2-[2-[3-(3-fluorophenyl)-6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]isoindole-1,3-dione
SMILESCc1cccc2nc(CCN3C(=O)c4ccccc4C3=O)c(-c3cccc(F)c3)c(=O)n12
InChIInChI=1S/C25H18FN3O3/c1-15-6-4-11-21-27-20(22(25(32)29(15)21)16-7-5-8-17(26)14-16)12-13-28-23(30)18-9-2-3-10-19(18)24(28)31/h2-11,14H,12-13H2,1H3
InChIKeyXYCCMBVLMJZXCK-UHFFFAOYSA-N
XLogP3.65
TPSA71.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(3-fluorophenyl)-6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[3-(3-fluorophenyl)-6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]isoindole-1,3-dione (CID 67509656) is 2-[2-[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-[2-[3-(3-fluorophenyl)-6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[3-(3-fluorophenyl)-6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]isoindole-1,3-dione is Cc1cccc2nc(CCN3C(=O)c4ccccc4C3=O)c(-c3cccc(F)c3)c(=O)n12.
What is the InChIKey of 2-[2-[3-(3-fluorophenyl)-6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]isoindole-1,3-dione?
The InChIKey is XYCCMBVLMJZXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN3O3/c1-15-6-4-11-21-27-20(22(25(32)29(15)21)16-7-5-8-17(26)14-16)12-13-28-23(30)18-9-2-3-10-19(18)24(28)31/h2-11,14H,12-13H2,1H3.
What are the key properties of 2-[2-[3-(3-fluorophenyl)-6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]isoindole-1,3-dione?
2-[2-[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 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(3-fluorophenyl)-6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 67509656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).