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

C18H11BrFN3O3 — CID 91416128

IUPAC2-[2-(3-bromo-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCc1nc2ccc(F)cn2c(=O)c1Br
InChIInChI=1S/C18H11BrFN3O3/c19-15-13(21-14-6-5-10(20)9-23(14)18(15)26)7-8-22-16(24)11-3-1-2-4-12(11)17(22)25/h1-6,9H,7-8H2
InChIKeyBLQFORYWWFLRFS-UHFFFAOYSA-N
MW416.21 g/mol
LogP2.43
Rot. Bonds3

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

2-[2-(3-bromo-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethyl]isoindole-1,3-dione (PubChem CID 91416128) has the molecular formula C18H11BrFN3O3 and a molecular weight of 416.21 g/mol. Its IUPAC name is 2-[2-(3-bromo-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(3-bromo-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethyl]isoindole-1,3-dione
PubChem CID91416128
Molecular FormulaC18H11BrFN3O3
Molecular Weight416.21 g/mol
Exact Mass415.00
IUPAC Name2-[2-(3-bromo-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCc1nc2ccc(F)cn2c(=O)c1Br
InChIInChI=1S/C18H11BrFN3O3/c19-15-13(21-14-6-5-10(20)9-23(14)18(15)26)7-8-22-16(24)11-3-1-2-4-12(11)17(22)25/h1-6,9H,7-8H2
InChIKeyBLQFORYWWFLRFS-UHFFFAOYSA-N
XLogP2.43
TPSA71.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.21
LogP ≤ 52.43
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-(2-benzoylbenzoyl)-8-fluoro-3,4-dihydro-1H-dipyrido[1,2-a:4',3'-d]pyrimidin-11(2H)-one
CID 91632550
(7-Bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 4856006
2-[(1S,3S)-3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)cyclopentyl]isoindole-1,3-dione
CID 59766686
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-(1-(3-bromo-7-fluoro-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)ethyl)isoindoline-1,3-dione
CID 66831385
2-[2-[3-(3-Fluorophenyl)-6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]isoindole-1,3-dione
CID 67509656
2-[2-[4-(2-Fluoro-3-methyl-2,3-dihydropyridin-6-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 123596723
2-[(3S)-3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)cyclopentyl]isoindole-1,3-dione
CID 143702962
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
3-(2,3-Dihydro-1,3-dioxo-1h-isoindol-2-yl)-4h-pyridino[1,2-a]pyrimidin-4-one
CID 85783221

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromo-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(3-bromo-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethyl]isoindole-1,3-dione (CID 91416128) is 2-[2-(3-bromo-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(3-bromo-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(3-bromo-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCc1nc2ccc(F)cn2c(=O)c1Br.
What is the InChIKey of 2-[2-(3-bromo-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethyl]isoindole-1,3-dione?
The InChIKey is BLQFORYWWFLRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrFN3O3/c19-15-13(21-14-6-5-10(20)9-23(14)18(15)26)7-8-22-16(24)11-3-1-2-4-12(11)17(22)25/h1-6,9H,7-8H2.
What are the key properties of 2-[2-(3-bromo-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethyl]isoindole-1,3-dione?
2-[2-(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 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromo-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 91416128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).