(5R)-5-[[6-(3,3-dimethylbutoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione;(5S)-5-[[5-(4-hydroxybut-2-ynoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-pyrazin-2-ylphenyl)imidazolidine-2,4-dione;(5R)-5-[[5-(4-hydroxybut-2-ynoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-pyrazin-2-ylphenyl)imidazolidine-2,4-dione;(5R)-5-[(5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(4-pyrazin-2-ylphenyl)imidazolidine-2,4-dione

C98H85FN18O18 — CID 157108194

About (5R)-5-[[6-(3,3-dimethylbutoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione;(5S)-5-[[5-(4-hydroxybut-2-ynoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-pyrazin-2-ylphenyl)imidazolidine-2,4-dione;(5R)-5-[[5-(4-hydroxybut-2-ynoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-pyrazin-2-ylphenyl)imidazolidine-2,4-dione;(5R)-5-[(5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(4-pyrazin-2-ylphenyl)imidazolidine-2,4-dione

(5R)-5-[[6-(3,3-dimethylbutoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione;(5S)-5-[[5-(4-hydroxybut-2-ynoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-pyrazin-2-ylphenyl)imidazolidine-2,4-dione;(5R)-5-[[5-(4-hydroxybut-2-ynoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-pyrazin-2-ylphenyl)imidazolidine-2,4-dione;(5R)-5-[(5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(4-pyrazin-2-ylphenyl)imidazolidine-2,4-dione (PubChem CID 157108194) has the molecular formula C98H85FN18O18 and a molecular weight of 1821.86 g/mol. Its IUPAC name is (5R)-5-[[6-(3,3-dimethylbutoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione;(5S)-5-[[5-(4-hydroxybut-2-ynoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-pyrazin-2-ylphenyl)imidazolidine-2,4-dione;(5R)-5-[[5-(4-hydroxybut-2-ynoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-pyrazin-2-ylphenyl)imidazolidine-2,4-dione;(5R)-5-[(5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(4-pyrazin-2-ylphenyl)imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5R)-5-[[6-(3,3-dimethylbutoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione;(5S)-5-[[5-(4-hydroxybut-2-ynoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-pyrazin-2-ylphenyl)imidazolidine-2,4-dione;(5R)-5-[[5-(4-hydroxybut-2-ynoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-pyrazin-2-ylphenyl)imidazolidine-2,4-dione;(5R)-5-[(5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(4-pyrazin-2-ylphenyl)imidazolidine-2,4-dione
• PubChem CID: 157108194
• Molecular Formula: C98H85FN18O18
• Molecular Weight: 1821.86 g/mol
• Exact Mass: 1820.63
• IUPAC Name: (5R)-5-[[6-(3,3-dimethylbutoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione;(5S)-5-[[5-(4-hydroxybut-2-ynoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-pyrazin-2-ylphenyl)imidazolidine-2,4-dione;(5R)-5-[[5-(4-hydroxybut-2-ynoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-pyrazin-2-ylphenyl)imidazolidine-2,4-dione;(5R)-5-[(5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(4-pyrazin-2-ylphenyl)imidazolidine-2,4-dione
• SMILES: CC(C)(C)CCOc1ccc2c(c1)CN(C[C@@]1(c3ccc(F)cc3)NC(=O)NC1=O)C2=O.O=C1NC(=O)[C@@](CN2Cc3ccc(OCC#CCO)cc3C2=O)(c2ccc(-c3cnccn3)cc2)N1.O=C1NC(=O)[C@](CN2Cc3ccc(O)cc3C2=O)(c2ccc(-c3cnccn3)cc2)N1.O=C1NC(=O)[C@](CN2Cc3ccc(OCC#CCO)cc3C2=O)(c2ccc(-c3cnccn3)cc2)N1
• InChI: InChI=1S/2C26H21N5O5.C24H26FN3O4.C22H17N5O4/c2*32-11-1-2-12-36-20-8-5-18-15-31(23(33)21(18)13-20)16-26(24(34)29-25(35)30-26)19-6-3-17(4-7-19)22-14-27-9-10-28-22;1-23(2,3)10-11-32-18-8-9-19-15(12-18)13-28(20(19)29)14-24(21(30)26-22(31)27-24)16-4-6-17(25)7-5-16;28-16-6-3-14-11-27(19(29)17(14)9-16)12-22(20(30)25-21(31)26-22)15-4-1-13(2-5-15)18-10-23-7-8-24-18/h2*3-10,13-14,32H,11-12,15-16H2,(H2,29,30,34,35);4-9,12H,10-11,13-14H2,1-3H3,(H2,26,27,30,31);1-10,28H,11-12H2,(H2,25,26,30,31)/t2*26-;24-;22-/m1000/s1
• InChIKey: AGNWIWHOKNTANX-NRYBIMENSA-N
• XLogP: 7.29
• TPSA: 479.76 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 24
• Rotatable Bonds: 22
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1821.86
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[[6-(3,3-dimethylbutoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione;(5S)-5-[[5-(4-hydroxybut-2-ynoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-pyrazin-2-ylphenyl)imidazolidine-2,4-dione;(5R)-5-[[5-(4-hydroxybut-2-ynoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-pyrazin-2-ylphenyl)imidazolidine-2,4-dione;(5R)-5-[(5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(4-pyrazin-2-ylphenyl)imidazolidine-2,4-dione?

The IUPAC name of (5R)-5-[[6-(3,3-dimethylbutoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione;(5S)-5-[[5-(4-hydroxybut-2-ynoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-pyrazin-2-ylphenyl)imidazolidine-2,4-dione;(5R)-5-[[5-(4-hydroxybut-2-ynoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-pyrazin-2-ylphenyl)imidazolidine-2,4-dione;(5R)-5-[(5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(4-pyrazin-2-ylphenyl)imidazolidine-2,4-dione (CID 157108194) is (5R)-5-[[6-(3,3-dimethylbutoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione;(5S)-5-[[5-(4-hydroxybut-2-ynoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-pyrazin-2-ylphenyl)imidazolidine-2,4-dione;(5R)-5-[[5-(4-hydroxybut-2-ynoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-pyrazin-2-ylphenyl)imidazolidine-2,4-dione;(5R)-5-[(5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(4-pyrazin-2-ylphenyl)imidazolidine-2,4-dione.

What is the SMILES notation for (5R)-5-[[6-(3,3-dimethylbutoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione;(5S)-5-[[5-(4-hydroxybut-2-ynoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-pyrazin-2-ylphenyl)imidazolidine-2,4-dione;(5R)-5-[[5-(4-hydroxybut-2-ynoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-pyrazin-2-ylphenyl)imidazolidine-2,4-dione;(5R)-5-[(5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(4-pyrazin-2-ylphenyl)imidazolidine-2,4-dione?

The canonical SMILES for (5R)-5-[[6-(3,3-dimethylbutoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione;(5S)-5-[[5-(4-hydroxybut-2-ynoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-pyrazin-2-ylphenyl)imidazolidine-2,4-dione;(5R)-5-[[5-(4-hydroxybut-2-ynoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-pyrazin-2-ylphenyl)imidazolidine-2,4-dione;(5R)-5-[(5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(4-pyrazin-2-ylphenyl)imidazolidine-2,4-dione is CC(C)(C)CCOc1ccc2c(c1)CN(C[C@@]1(c3ccc(F)cc3)NC(=O)NC1=O)C2=O.O=C1NC(=O)[C@@](CN2Cc3ccc(OCC#CCO)cc3C2=O)(c2ccc(-c3cnccn3)cc2)N1.O=C1NC(=O)[C@](CN2Cc3ccc(O)cc3C2=O)(c2ccc(-c3cnccn3)cc2)N1.O=C1NC(=O)[C@](CN2Cc3ccc(OCC#CCO)cc3C2=O)(c2ccc(-c3cnccn3)cc2)N1.

What is the InChIKey of (5R)-5-[[6-(3,3-dimethylbutoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione;(5S)-5-[[5-(4-hydroxybut-2-ynoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-pyrazin-2-ylphenyl)imidazolidine-2,4-dione;(5R)-5-[[5-(4-hydroxybut-2-ynoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-pyrazin-2-ylphenyl)imidazolidine-2,4-dione;(5R)-5-[(5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(4-pyrazin-2-ylphenyl)imidazolidine-2,4-dione?

The InChIKey is AGNWIWHOKNTANX-NRYBIMENSA-N. The full InChI is InChI=1S/2C26H21N5O5.C24H26FN3O4.C22H17N5O4/c2*32-11-1-2-12-36-20-8-5-18-15-31(23(33)21(18)13-20)16-26(24(34)29-25(35)30-26)19-6-3-17(4-7-19)22-14-27-9-10-28-22;1-23(2,3)10-11-32-18-8-9-19-15(12-18)13-28(20(19)29)14-24(21(30)26-22(31)27-24)16-4-6-17(25)7-5-16;28-16-6-3-14-11-27(19(29)17(14)9-16)12-22(20(30)25-21(31)26-22)15-4-1-13(2-5-15)18-10-23-7-8-24-18/h2*3-10,13-14,32H,11-12,15-16H2,(H2,29,30,34,35);4-9,12H,10-11,13-14H2,1-3H3,(H2,26,27,30,31);1-10,28H,11-12H2,(H2,25,26,30,31)/t2*26-;24-;22-/m1000/s1.

What are the key properties of (5R)-5-[[6-(3,3-dimethylbutoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione;(5S)-5-[[5-(4-hydroxybut-2-ynoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-pyrazin-2-ylphenyl)imidazolidine-2,4-dione;(5R)-5-[[5-(4-hydroxybut-2-ynoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-pyrazin-2-ylphenyl)imidazolidine-2,4-dione;(5R)-5-[(5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(4-pyrazin-2-ylphenyl)imidazolidine-2,4-dione?

(5R)-5-[[6-(3,3-dimethylbutoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione;(5S)-5-[[5-(4-hydroxybut-2-ynoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-pyrazin-2-ylphenyl)imidazolidine-2,4-dione;(5R)-5-[[5-(4-hydroxybut-2-ynoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-pyrazin-2-ylphenyl)imidazolidine-2,4-dione;(5R)-5-[(5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(4-pyrazin-2-ylphenyl)imidazolidine-2,4-dione has a molecular weight of 1821.86 g/mol, XLogP of 7.29, 22 rotatable bonds, 11 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[[6-(3,3-dimethylbutoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione;(5S)-5-[[5-(4-hydroxybut-2-ynoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-pyrazin-2-ylphenyl)imidazolidine-2,4-dione;(5R)-5-[[5-(4-hydroxybut-2-ynoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-pyrazin-2-ylphenyl)imidazolidine-2,4-dione;(5R)-5-[(5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(4-pyrazin-2-ylphenyl)imidazolidine-2,4-dione is sourced from PubChem (CID 157108194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).