5-fluoro-2-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzonitrile

C22H15FN4O4 — CID 90717061

IUPAC5-fluoro-2-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzonitrile
SMILESCOc1ccc2cn(C[C@@]3(C#Cc4ccc(F)cc4C#N)NC(=O)NC3=O)c(O)c2c1
InChIInChI=1S/C22H15FN4O4/c1-31-17-5-3-14-11-27(19(28)18(14)9-17)12-22(20(29)25-21(30)26-22)7-6-13-2-4-16(23)8-15(13)10-24/h2-5,8-9,11,28H,12H2,1H3,(H2,25,26,29,30)/t22-/m1/s1
InChIKeyUOAOYODPLNOWPE-JOCHJYFZSA-N
MW418.38 g/mol
LogP2.00
Rot. Bonds3

About 5-fluoro-2-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzonitrile

5-fluoro-2-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzonitrile (PubChem CID 90717061) has the molecular formula C22H15FN4O4 and a molecular weight of 418.38 g/mol. Its IUPAC name is 5-fluoro-2-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzonitrile
PubChem CID90717061
Molecular FormulaC22H15FN4O4
Molecular Weight418.38 g/mol
Exact Mass418.11
IUPAC Name5-fluoro-2-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzonitrile
SMILESCOc1ccc2cn(C[C@@]3(C#Cc4ccc(F)cc4C#N)NC(=O)NC3=O)c(O)c2c1
InChIInChI=1S/C22H15FN4O4/c1-31-17-5-3-14-11-27(19(28)18(14)9-17)12-22(20(29)25-21(30)26-22)7-6-13-2-4-16(23)8-15(13)10-24/h2-5,8-9,11,28H,12H2,1H3,(H2,25,26,29,30)/t22-/m1/s1
InChIKeyUOAOYODPLNOWPE-JOCHJYFZSA-N
XLogP2.00
TPSA116.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzonitrile?
The IUPAC name of 5-fluoro-2-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzonitrile (CID 90717061) is 5-fluoro-2-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzonitrile?
The canonical SMILES for 5-fluoro-2-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzonitrile is COc1ccc2cn(C[C@@]3(C#Cc4ccc(F)cc4C#N)NC(=O)NC3=O)c(O)c2c1.
What is the InChIKey of 5-fluoro-2-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzonitrile?
The InChIKey is UOAOYODPLNOWPE-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H15FN4O4/c1-31-17-5-3-14-11-27(19(28)18(14)9-17)12-22(20(29)25-21(30)26-22)7-6-13-2-4-16(23)8-15(13)10-24/h2-5,8-9,11,28H,12H2,1H3,(H2,25,26,29,30)/t22-/m1/s1.
What are the key properties of 5-fluoro-2-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzonitrile?
5-fluoro-2-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzonitrile has a molecular weight of 418.38 g/mol, XLogP of 2.00, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzonitrile is sourced from PubChem (CID 90717061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).