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

C21H16FN3O4 — CID 90915515

IUPAC(5R)-5-[2-(2-fluorophenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCOc1ccc2cn(C[C@@]3(C#Cc4ccccc4F)NC(=O)NC3=O)c(O)c2c1
InChIInChI=1S/C21H16FN3O4/c1-29-15-7-6-14-11-25(18(26)16(14)10-15)12-21(19(27)23-20(28)24-21)9-8-13-4-2-3-5-17(13)22/h2-7,10-11,26H,12H2,1H3,(H2,23,24,27,28)/t21-/m1/s1
InChIKeyIVXIGHHWUWNTBX-OAQYLSRUSA-N
MW393.37 g/mol
LogP2.12
Rot. Bonds3

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

(5R)-5-[2-(2-fluorophenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 90915515) has the molecular formula C21H16FN3O4 and a molecular weight of 393.37 g/mol. Its IUPAC name is (5R)-5-[2-(2-fluorophenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[2-(2-fluorophenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
PubChem CID90915515
Molecular FormulaC21H16FN3O4
Molecular Weight393.37 g/mol
Exact Mass393.11
IUPAC Name(5R)-5-[2-(2-fluorophenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCOc1ccc2cn(C[C@@]3(C#Cc4ccccc4F)NC(=O)NC3=O)c(O)c2c1
InChIInChI=1S/C21H16FN3O4/c1-29-15-7-6-14-11-25(18(26)16(14)10-15)12-21(19(27)23-20(28)24-21)9-8-13-4-2-3-5-17(13)22/h2-7,10-11,26H,12H2,1H3,(H2,23,24,27,28)/t21-/m1/s1
InChIKeyIVXIGHHWUWNTBX-OAQYLSRUSA-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'}

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Related Compounds

(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(5-fluoro-3-pyridinyl)ethynyl]imidazolidine-2,4-dione
CID 58042046
(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione
CID 58042201
(5R)-5-[2-[6-(4-fluoro-2-hydroxyphenyl)-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 136200865
(5R)-5-[2-(5-fluoro-3-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 17754694
5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione
CID 76671222
(5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]imidazolidine-2,4-dione
CID 90687159
(5R)-5-[2-[3-(difluoromethoxy)phenyl]ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 90687948
(5R)-5-[[6-(difluoromethoxy)-1-hydroxyisoindol-2-yl]methyl]-5-[2-(3-fluoro-4-methoxyphenyl)ethynyl]imidazolidine-2,4-dione
CID 90700045
5-(4-Fluorophenyl)-5-[(1-hydroxy-5-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 90700643
(5R)-5-[2-(4-fluorophenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 90712205
5-[(5-But-2-ynoxy-1-hydroxyisoindol-2-yl)methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione
CID 90716096
5-fluoro-2-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzonitrile
CID 90717061

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2-(2-fluorophenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[2-(2-fluorophenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 90915515) is (5R)-5-[2-(2-fluorophenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[2-(2-fluorophenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[2-(2-fluorophenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione is COc1ccc2cn(C[C@@]3(C#Cc4ccccc4F)NC(=O)NC3=O)c(O)c2c1.
What is the InChIKey of (5R)-5-[2-(2-fluorophenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione?
The InChIKey is IVXIGHHWUWNTBX-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H16FN3O4/c1-29-15-7-6-14-11-25(18(26)16(14)10-15)12-21(19(27)23-20(28)24-21)9-8-13-4-2-3-5-17(13)22/h2-7,10-11,26H,12H2,1H3,(H2,23,24,27,28)/t21-/m1/s1.
What are the key properties of (5R)-5-[2-(2-fluorophenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione?
(5R)-5-[2-(2-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 (5R)-5-[2-(2-fluorophenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 90915515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).