5-[2-(4-fluorophenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione

C21H16FN3O4 — CID 90733972

IUPAC5-[2-(4-fluorophenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCOc1ccc2cn(CC3(C#Cc4ccc(F)cc4)NC(=O)NC3=O)c(O)c2c1
InChIInChI=1S/C21H16FN3O4/c1-29-16-7-4-14-11-25(18(26)17(14)10-16)12-21(19(27)23-20(28)24-21)9-8-13-2-5-15(22)6-3-13/h2-7,10-11,26H,12H2,1H3,(H2,23,24,27,28)
InChIKeyHRFZEBWDMNIRKE-UHFFFAOYSA-N
MW393.37 g/mol
LogP2.12
Rot. Bonds3

About 5-[2-(4-fluorophenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione

5-[2-(4-fluorophenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 90733972) has the molecular formula C21H16FN3O4 and a molecular weight of 393.37 g/mol. Its IUPAC name is 5-[2-(4-fluorophenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[2-(4-fluorophenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
PubChem CID90733972
Molecular FormulaC21H16FN3O4
Molecular Weight393.37 g/mol
Exact Mass393.11
IUPAC Name5-[2-(4-fluorophenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCOc1ccc2cn(CC3(C#Cc4ccc(F)cc4)NC(=O)NC3=O)c(O)c2c1
InChIInChI=1S/C21H16FN3O4/c1-29-16-7-4-14-11-25(18(26)17(14)10-16)12-21(19(27)23-20(28)24-21)9-8-13-2-5-15(22)6-3-13/h2-7,10-11,26H,12H2,1H3,(H2,23,24,27,28)
InChIKeyHRFZEBWDMNIRKE-UHFFFAOYSA-N
XLogP2.12
TPSA92.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[2-(4-fluorophenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzoic acid
CID 90980933
(5R)-5-[2-(3,5-dichlorophenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 91520006
(5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[4-(nitrosomethyl)phenyl]ethynyl]imidazolidine-2,4-dione
CID 90970493
(5R)-5-[2-(5-fluoro-2-methylphenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 91045582
(5R)-5-[2-[4-[(1S)-1-aminoethyl]phenyl]ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 91432973
(5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-(2,3,5-trifluorophenyl)ethynyl]imidazolidine-2,4-dione
CID 91209778
(5R)-5-[2-(1-hydroxy-2H-isoindol-5-yl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 91049606
(5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[4-(N-methoxy-C-methylcarbonimidoyl)phenyl]ethynyl]imidazolidine-2,4-dione
CID 90968750
5-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]isoindole-1,3-dione
CID 91369345
(5R)-5-[2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 91208821
(5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-(2-methylindazol-6-yl)ethynyl]imidazolidine-2,4-dione
CID 91044443
(5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-(2-methyl-1-benzofuran-5-yl)ethynyl]imidazolidine-2,4-dione
CID 91480768

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-fluorophenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione?
The IUPAC name of 5-[2-(4-fluorophenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 90733972) is 5-[2-(4-fluorophenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for 5-[2-(4-fluorophenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for 5-[2-(4-fluorophenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione is COc1ccc2cn(CC3(C#Cc4ccc(F)cc4)NC(=O)NC3=O)c(O)c2c1.
What is the InChIKey of 5-[2-(4-fluorophenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione?
The InChIKey is HRFZEBWDMNIRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O4/c1-29-16-7-4-14-11-25(18(26)17(14)10-16)12-21(19(27)23-20(28)24-21)9-8-13-2-5-15(22)6-3-13/h2-7,10-11,26H,12H2,1H3,(H2,23,24,27,28).
What are the key properties of 5-[2-(4-fluorophenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione?
5-[2-(4-fluorophenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 393.37 g/mol, XLogP of 2.12, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-fluorophenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 90733972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).