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

C24H16FN3O3 — CID 66831346

IUPAC2-[[3-(3-fluorophenyl)-6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]methyl]isoindole-1,3-dione
SMILESCc1cccc2nc(CN3C(=O)c4ccccc4C3=O)c(-c3cccc(F)c3)c(=O)n12
InChIInChI=1S/C24H16FN3O3/c1-14-6-4-11-20-26-19(13-27-22(29)17-9-2-3-10-18(17)23(27)30)21(24(31)28(14)20)15-7-5-8-16(25)12-15/h2-12H,13H2,1H3
InChIKeyKXHUNFQFGJYRIV-UHFFFAOYSA-N
MW413.41 g/mol
LogP3.61
Rot. Bonds3

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

2-[[3-(3-fluorophenyl)-6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]methyl]isoindole-1,3-dione (PubChem CID 66831346) has the molecular formula C24H16FN3O3 and a molecular weight of 413.41 g/mol. Its IUPAC name is 2-[[3-(3-fluorophenyl)-6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[3-(3-fluorophenyl)-6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]methyl]isoindole-1,3-dione
PubChem CID66831346
Molecular FormulaC24H16FN3O3
Molecular Weight413.41 g/mol
Exact Mass413.12
IUPAC Name2-[[3-(3-fluorophenyl)-6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]methyl]isoindole-1,3-dione
SMILESCc1cccc2nc(CN3C(=O)c4ccccc4C3=O)c(-c3cccc(F)c3)c(=O)n12
InChIInChI=1S/C24H16FN3O3/c1-14-6-4-11-20-26-19(13-27-22(29)17-9-2-3-10-18(17)23(27)30)21(24(31)28(14)20)15-7-5-8-16(25)12-15/h2-12H,13H2,1H3
InChIKeyKXHUNFQFGJYRIV-UHFFFAOYSA-N
XLogP3.61
TPSA71.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 53.61
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-[1-oxo-1-(2-phenyl-4,5-dihydro-1H-imidazol-1-yl)propan-2-yl]-1H-isoindole-1,3(2H)-dione
CID 3732697
2-[(3-Butyl-4-oxoquinazolin-2-yl)methyl]isoindole-1,3-dione
CID 1926759
2-[2-(2-Butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)ethyl]isoindole-1,3-dione
CID 44436447
2-[2-[4-(3,5-difluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]isoindole-1,3-dione
CID 90655823
2-[2-oxo-2-(2-phenyl-4,5-dihydro-1H-imidazol-1-yl)ethyl]-1H-isoindole-1,3(2H)-dione
CID 802836
2-[[3-(2-Methylpropyl)-4-oxoquinazolin-2-yl]methyl]isoindole-1,3-dione
CID 1042830
11-Benzoyl-5-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
CID 167213446
2-[2-(3,4-Dihydro-1-isoquinolinyl)ethyl]-1H-isoindole-1,3(2H)-dione
CID 593800
2-[2-[3-(4-Fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione
CID 1076042
6-(3-fluoro-4-methylbenzoyl)-2-phenyl-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-9(1H)-one
CID 53183868
2-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]isoindole-1,3-dione
CID 90677140
2-(2-benzoylbenzoyl)-8-fluoro-3,4-dihydro-1H-dipyrido[1,2-a:4',3'-d]pyrimidin-11(2H)-one
CID 91632550

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-fluorophenyl)-6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[3-(3-fluorophenyl)-6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]methyl]isoindole-1,3-dione (CID 66831346) is 2-[[3-(3-fluorophenyl)-6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[3-(3-fluorophenyl)-6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[3-(3-fluorophenyl)-6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]methyl]isoindole-1,3-dione is Cc1cccc2nc(CN3C(=O)c4ccccc4C3=O)c(-c3cccc(F)c3)c(=O)n12.
What is the InChIKey of 2-[[3-(3-fluorophenyl)-6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]methyl]isoindole-1,3-dione?
The InChIKey is KXHUNFQFGJYRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16FN3O3/c1-14-6-4-11-20-26-19(13-27-22(29)17-9-2-3-10-18(17)23(27)30)21(24(31)28(14)20)15-7-5-8-16(25)12-15/h2-12H,13H2,1H3.
What are the key properties of 2-[[3-(3-fluorophenyl)-6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]methyl]isoindole-1,3-dione?
2-[[3-(3-fluorophenyl)-6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]methyl]isoindole-1,3-dione has a molecular weight of 413.41 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-fluorophenyl)-6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 66831346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).