2-[1-(3-bromo-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethyl]isoindole-1,3-dione

C18H11BrFN3O3 — CID 66831385

IUPAC2-[1-(3-bromo-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethyl]isoindole-1,3-dione
SMILESCC(c1nc2ccc(F)cn2c(=O)c1Br)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H11BrFN3O3/c1-9(23-16(24)11-4-2-3-5-12(11)17(23)25)15-14(19)18(26)22-8-10(20)6-7-13(22)21-15/h2-9H,1H3
InChIKeyRBULLKMCBVSSIL-UHFFFAOYSA-N
MW416.21 g/mol
LogP2.95
Rot. Bonds2

About 2-[1-(3-bromo-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethyl]isoindole-1,3-dione

2-[1-(3-bromo-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethyl]isoindole-1,3-dione (PubChem CID 66831385) has the molecular formula C18H11BrFN3O3 and a molecular weight of 416.21 g/mol. Its IUPAC name is 2-[1-(3-bromo-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-(3-bromo-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethyl]isoindole-1,3-dione
PubChem CID66831385
Molecular FormulaC18H11BrFN3O3
Molecular Weight416.21 g/mol
Exact Mass415.00
IUPAC Name2-[1-(3-bromo-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethyl]isoindole-1,3-dione
SMILESCC(c1nc2ccc(F)cn2c(=O)c1Br)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H11BrFN3O3/c1-9(23-16(24)11-4-2-3-5-12(11)17(23)25)15-14(19)18(26)22-8-10(20)6-7-13(22)21-15/h2-9H,1H3
InChIKeyRBULLKMCBVSSIL-UHFFFAOYSA-N
XLogP2.95
TPSA71.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.21
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-((3-(3-fluorophenyl)-6-methyl-4-oxo-4H-pyrido-[1,2-a]pyrimidin-2-yl)methyl)isoindoline-1,3-dione
CID 66831346
2-(1-(3-(3-Fluorophenyl)-6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)ethyl)isoindoline-1,3-dione
CID 66831375
2-[2-[3-(3-Fluorophenyl)-6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]isoindole-1,3-dione
CID 67509656
3-bromo-7-fluoro-2-[1-(1-hydroxy-3-oxo-1H-isoindol-2-yl)ethyl]pyrido[1,2-a]pyrimidin-4-one
CID 68039804
2-[2-(3-Bromo-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethyl]isoindole-1,3-dione
CID 91416128
2-[2-[4-(2-Fluoro-3-methyl-2,3-dihydropyridin-6-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 123596723
2-[N-[(E)-2-fluoroprop-1-enyl]-C-methylcarbonimidoyl]isoindole-1,3-dione
CID 144252717
3-Bromo-9-[4-(pyrrolidine-1-carbonyl)phenyl]-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
CID 154628550
N'-[(3R)-3-(1,3-dioxoisoindol-2-yl)butan-2-yl]-N-ethenyl-2,2,2-trifluoroethanimidamide
CID 173829713
3-(2,3-Dihydro-1,3-dioxo-1h-isoindol-2-yl)-4h-pyridino[1,2-a]pyrimidin-4-one
CID 85783221
3-(2,3-Dihydro-1,3-dioxo-1h-isoindol-2-yl)-8-methyl-4h-pyridino[1,2-a]pyrimidin-4-one
CID 129787748
8-(2-fluoro-6-methylbenzoyl)-2-(pyrrolidin-1-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one
CID 131691890

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromo-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[1-(3-bromo-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethyl]isoindole-1,3-dione (CID 66831385) is 2-[1-(3-bromo-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-(3-bromo-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-(3-bromo-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethyl]isoindole-1,3-dione is CC(c1nc2ccc(F)cn2c(=O)c1Br)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[1-(3-bromo-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethyl]isoindole-1,3-dione?
The InChIKey is RBULLKMCBVSSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrFN3O3/c1-9(23-16(24)11-4-2-3-5-12(11)17(23)25)15-14(19)18(26)22-8-10(20)6-7-13(22)21-15/h2-9H,1H3.
What are the key properties of 2-[1-(3-bromo-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethyl]isoindole-1,3-dione?
2-[1-(3-bromo-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethyl]isoindole-1,3-dione has a molecular weight of 416.21 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-bromo-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 66831385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).