6-[(3,4-difluorophenyl)methyl]-8-methyl-1-(2-phenylethynyl)-1H-indolizine-5,7-dione

C24H17F2NO2 — CID 22479099

IUPAC6-[(3,4-difluorophenyl)methyl]-8-methyl-1-(2-phenylethynyl)-1H-indolizine-5,7-dione
SMILESCC1=C2C(C#Cc3ccccc3)C=CN2C(=O)C(Cc2ccc(F)c(F)c2)C1=O
InChIInChI=1S/C24H17F2NO2/c1-15-22-18(9-7-16-5-3-2-4-6-16)11-12-27(22)24(29)19(23(15)28)13-17-8-10-20(25)21(26)14-17/h2-6,8,10-12,14,18-19H,13H2,1H3
InChIKeyXYJSTQYBXVYHMH-UHFFFAOYSA-N
MW389.40 g/mol
LogP4.00
Rot. Bonds2

About 6-[(3,4-difluorophenyl)methyl]-8-methyl-1-(2-phenylethynyl)-1H-indolizine-5,7-dione

6-[(3,4-difluorophenyl)methyl]-8-methyl-1-(2-phenylethynyl)-1H-indolizine-5,7-dione (PubChem CID 22479099) has the molecular formula C24H17F2NO2 and a molecular weight of 389.40 g/mol. Its IUPAC name is 6-[(3,4-difluorophenyl)methyl]-8-methyl-1-(2-phenylethynyl)-1H-indolizine-5,7-dione.

Molecular Properties

Compound Name6-[(3,4-difluorophenyl)methyl]-8-methyl-1-(2-phenylethynyl)-1H-indolizine-5,7-dione
PubChem CID22479099
Molecular FormulaC24H17F2NO2
Molecular Weight389.40 g/mol
Exact Mass389.12
IUPAC Name6-[(3,4-difluorophenyl)methyl]-8-methyl-1-(2-phenylethynyl)-1H-indolizine-5,7-dione
SMILESCC1=C2C(C#Cc3ccccc3)C=CN2C(=O)C(Cc2ccc(F)c(F)c2)C1=O
InChIInChI=1S/C24H17F2NO2/c1-15-22-18(9-7-16-5-3-2-4-6-16)11-12-27(22)24(29)19(23(15)28)13-17-8-10-20(25)21(26)14-17/h2-6,8,10-12,14,18-19H,13H2,1H3
InChIKeyXYJSTQYBXVYHMH-UHFFFAOYSA-N
XLogP4.00
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-difluorophenyl)methyl]-8-methyl-1-(2-phenylethynyl)-1H-indolizine-5,7-dione?
The IUPAC name of 6-[(3,4-difluorophenyl)methyl]-8-methyl-1-(2-phenylethynyl)-1H-indolizine-5,7-dione (CID 22479099) is 6-[(3,4-difluorophenyl)methyl]-8-methyl-1-(2-phenylethynyl)-1H-indolizine-5,7-dione.
What is the SMILES notation for 6-[(3,4-difluorophenyl)methyl]-8-methyl-1-(2-phenylethynyl)-1H-indolizine-5,7-dione?
The canonical SMILES for 6-[(3,4-difluorophenyl)methyl]-8-methyl-1-(2-phenylethynyl)-1H-indolizine-5,7-dione is CC1=C2C(C#Cc3ccccc3)C=CN2C(=O)C(Cc2ccc(F)c(F)c2)C1=O.
What is the InChIKey of 6-[(3,4-difluorophenyl)methyl]-8-methyl-1-(2-phenylethynyl)-1H-indolizine-5,7-dione?
The InChIKey is XYJSTQYBXVYHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2NO2/c1-15-22-18(9-7-16-5-3-2-4-6-16)11-12-27(22)24(29)19(23(15)28)13-17-8-10-20(25)21(26)14-17/h2-6,8,10-12,14,18-19H,13H2,1H3.
What are the key properties of 6-[(3,4-difluorophenyl)methyl]-8-methyl-1-(2-phenylethynyl)-1H-indolizine-5,7-dione?
6-[(3,4-difluorophenyl)methyl]-8-methyl-1-(2-phenylethynyl)-1H-indolizine-5,7-dione has a molecular weight of 389.40 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-difluorophenyl)methyl]-8-methyl-1-(2-phenylethynyl)-1H-indolizine-5,7-dione is sourced from PubChem (CID 22479099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).