6-[(3,4-difluorophenyl)methyl]-7-hydroxy-8-methyl-2-(2-phenylethynyl)-1H-indolizin-5-one

C24H17F2NO2 — CID 91223753

IUPAC6-[(3,4-difluorophenyl)methyl]-7-hydroxy-8-methyl-2-(2-phenylethynyl)-1H-indolizin-5-one
SMILESCc1c(O)c(Cc2ccc(F)c(F)c2)c(=O)n2c1CC(C#Cc1ccccc1)=C2
InChIInChI=1S/C24H17F2NO2/c1-15-22-13-18(8-7-16-5-3-2-4-6-16)14-27(22)24(29)19(23(15)28)11-17-9-10-20(25)21(26)12-17/h2-6,9-10,12,14,28H,11,13H2,1H3
InChIKeyQAGQGJILRAOKJL-UHFFFAOYSA-N
MW389.40 g/mol
LogP4.18
Rot. Bonds2

About 6-[(3,4-difluorophenyl)methyl]-7-hydroxy-8-methyl-2-(2-phenylethynyl)-1H-indolizin-5-one

6-[(3,4-difluorophenyl)methyl]-7-hydroxy-8-methyl-2-(2-phenylethynyl)-1H-indolizin-5-one (PubChem CID 91223753) has the molecular formula C24H17F2NO2 and a molecular weight of 389.40 g/mol. Its IUPAC name is 6-[(3,4-difluorophenyl)methyl]-7-hydroxy-8-methyl-2-(2-phenylethynyl)-1H-indolizin-5-one.

Molecular Properties

Compound Name6-[(3,4-difluorophenyl)methyl]-7-hydroxy-8-methyl-2-(2-phenylethynyl)-1H-indolizin-5-one
PubChem CID91223753
Molecular FormulaC24H17F2NO2
Molecular Weight389.40 g/mol
Exact Mass389.12
IUPAC Name6-[(3,4-difluorophenyl)methyl]-7-hydroxy-8-methyl-2-(2-phenylethynyl)-1H-indolizin-5-one
SMILESCc1c(O)c(Cc2ccc(F)c(F)c2)c(=O)n2c1CC(C#Cc1ccccc1)=C2
InChIInChI=1S/C24H17F2NO2/c1-15-22-13-18(8-7-16-5-3-2-4-6-16)14-27(22)24(29)19(23(15)28)11-17-9-10-20(25)21(26)12-17/h2-6,9-10,12,14,28H,11,13H2,1H3
InChIKeyQAGQGJILRAOKJL-UHFFFAOYSA-N
XLogP4.18
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexyl-3-(4-fluorobenzyl)-4-hydroxy-2(1H)-pyridinone
CID 54697817
3-benzyl-4-hydroxy-1-phenethyl-2(1H)-pyridinone
CID 54694043
1-butyl-3-(4-fluorobenzyl)-4-hydroxy-2(1H)-pyridinone
CID 54687292
1,3-bis(4-fluorobenzyl)-4-hydroxy-2(1H)-pyridinone
CID 54687589
1-Benzyl-4-hydroxy-6-methyl-3-phenyl-pyridin-2-one
CID 54713545
1-Cyclohexyl-4-hydroxy-6-methyl-3-phenyl-pyridin-2-one
CID 54719915
6-[(3,4-difluorophenyl)methyl]-8-methyl-1-(2-phenylethynyl)-1H-indolizine-5,7-dione
CID 22479099
3-[(3,4-difluorophenyl)methyl]-1-methyl-6-(3-phenylprop-1-ynyl)-7H-cyclopenta[b]pyridine-2,4-dione
CID 69733330
6-[(3,4-difluorophenyl)methyl]-8-methyl-2-(2-phenylethynyl)-1H-indolizine-5,7-dione
CID 69797096
(E)-2-(4-fluorophenyl)-3-hydroxy-1-(2-methylidene-1-pyridinyl)but-2-en-1-one
CID 89839502
(E)-2-[3-[2-fluoro-5-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-1-(3-methyl-2-methylidene-1-pyridinyl)but-2-en-1-one
CID 90151940
(E)-2-[4-fluoro-3-[2-fluoro-5-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-1-(3-methyl-2-methylidene-1-pyridinyl)but-2-en-1-one
CID 90151943

Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-difluorophenyl)methyl]-7-hydroxy-8-methyl-2-(2-phenylethynyl)-1H-indolizin-5-one?
The IUPAC name of 6-[(3,4-difluorophenyl)methyl]-7-hydroxy-8-methyl-2-(2-phenylethynyl)-1H-indolizin-5-one (CID 91223753) is 6-[(3,4-difluorophenyl)methyl]-7-hydroxy-8-methyl-2-(2-phenylethynyl)-1H-indolizin-5-one.
What is the SMILES notation for 6-[(3,4-difluorophenyl)methyl]-7-hydroxy-8-methyl-2-(2-phenylethynyl)-1H-indolizin-5-one?
The canonical SMILES for 6-[(3,4-difluorophenyl)methyl]-7-hydroxy-8-methyl-2-(2-phenylethynyl)-1H-indolizin-5-one is Cc1c(O)c(Cc2ccc(F)c(F)c2)c(=O)n2c1CC(C#Cc1ccccc1)=C2.
What is the InChIKey of 6-[(3,4-difluorophenyl)methyl]-7-hydroxy-8-methyl-2-(2-phenylethynyl)-1H-indolizin-5-one?
The InChIKey is QAGQGJILRAOKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2NO2/c1-15-22-13-18(8-7-16-5-3-2-4-6-16)14-27(22)24(29)19(23(15)28)11-17-9-10-20(25)21(26)12-17/h2-6,9-10,12,14,28H,11,13H2,1H3.
What are the key properties of 6-[(3,4-difluorophenyl)methyl]-7-hydroxy-8-methyl-2-(2-phenylethynyl)-1H-indolizin-5-one?
6-[(3,4-difluorophenyl)methyl]-7-hydroxy-8-methyl-2-(2-phenylethynyl)-1H-indolizin-5-one has a molecular weight of 389.40 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-difluorophenyl)methyl]-7-hydroxy-8-methyl-2-(2-phenylethynyl)-1H-indolizin-5-one is sourced from PubChem (CID 91223753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).