(5R)-5-[2-(2,3-difluorophenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione

C21H15F2N3O4 — CID 90738092

IUPAC(5R)-5-[2-(2,3-difluorophenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCOc1ccc2cn(C[C@@]3(C#Cc4cccc(F)c4F)NC(=O)NC3=O)c(O)c2c1
InChIInChI=1S/C21H15F2N3O4/c1-30-14-6-5-13-10-26(18(27)15(13)9-14)11-21(19(28)24-20(29)25-21)8-7-12-3-2-4-16(22)17(12)23/h2-6,9-10,27H,11H2,1H3,(H2,24,25,28,29)/t21-/m1/s1
InChIKeyZCADLHVDURWPGJ-OAQYLSRUSA-N
MW411.36 g/mol
LogP2.26
Rot. Bonds3

About (5R)-5-[2-(2,3-difluorophenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione

(5R)-5-[2-(2,3-difluorophenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 90738092) has the molecular formula C21H15F2N3O4 and a molecular weight of 411.36 g/mol. Its IUPAC name is (5R)-5-[2-(2,3-difluorophenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[2-(2,3-difluorophenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
PubChem CID90738092
Molecular FormulaC21H15F2N3O4
Molecular Weight411.36 g/mol
Exact Mass411.10
IUPAC Name(5R)-5-[2-(2,3-difluorophenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCOc1ccc2cn(C[C@@]3(C#Cc4cccc(F)c4F)NC(=O)NC3=O)c(O)c2c1
InChIInChI=1S/C21H15F2N3O4/c1-30-14-6-5-13-10-26(18(27)15(13)9-14)11-21(19(28)24-20(29)25-21)8-7-12-3-2-4-16(22)17(12)23/h2-6,9-10,27H,11H2,1H3,(H2,24,25,28,29)/t21-/m1/s1
InChIKeyZCADLHVDURWPGJ-OAQYLSRUSA-N
XLogP2.26
TPSA92.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.36
LogP ≤ 52.26
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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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2-(2,3-difluorophenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[2-(2,3-difluorophenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 90738092) is (5R)-5-[2-(2,3-difluorophenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[2-(2,3-difluorophenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[2-(2,3-difluorophenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione is COc1ccc2cn(C[C@@]3(C#Cc4cccc(F)c4F)NC(=O)NC3=O)c(O)c2c1.
What is the InChIKey of (5R)-5-[2-(2,3-difluorophenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione?
The InChIKey is ZCADLHVDURWPGJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H15F2N3O4/c1-30-14-6-5-13-10-26(18(27)15(13)9-14)11-21(19(28)24-20(29)25-21)8-7-12-3-2-4-16(22)17(12)23/h2-6,9-10,27H,11H2,1H3,(H2,24,25,28,29)/t21-/m1/s1.
What are the key properties of (5R)-5-[2-(2,3-difluorophenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione?
(5R)-5-[2-(2,3-difluorophenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 411.36 g/mol, XLogP of 2.26, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[2-(2,3-difluorophenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 90738092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).