(5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-fluorophenyl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[2-(5-chloro-3-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(4-fluoro-2-methylphenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(5-methyl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione

C102H77Cl3F2N18O18 — CID 158395764

About (5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-fluorophenyl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[2-(5-chloro-3-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(4-fluoro-2-methylphenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(5-methyl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione

(5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-fluorophenyl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[2-(5-chloro-3-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(4-fluoro-2-methylphenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(5-methyl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione (PubChem CID 158395764) has the molecular formula C102H77Cl3F2N18O18 and a molecular weight of 1987.20 g/mol. Its IUPAC name is (5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-fluorophenyl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[2-(5-chloro-3-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(4-fluoro-2-methylphenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(5-methyl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-fluorophenyl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[2-(5-chloro-3-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(4-fluoro-2-methylphenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(5-methyl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione
• PubChem CID: 158395764
• Molecular Formula: C102H77Cl3F2N18O18
• Molecular Weight: 1987.20 g/mol
• Exact Mass: 1984.47
• IUPAC Name: (5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-fluorophenyl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[2-(5-chloro-3-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(4-fluoro-2-methylphenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(5-methyl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione
• SMILES: COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(F)cc3C)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cncc(C)c3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cncc(Cl)c3)NC(=O)NC1=O)C2.O=C1NC(=O)[C@@](C#Cc2cccc(F)c2)(CN2Cc3ccc(Cl)cc3C2=O)N1.O=C1NC(=O)[C@@](C#Cc2cccnc2)(CN2Cc3ccc(Cl)cc3C2=O)N1
• InChI: InChI=1S/C22H18FN3O4.C21H18N4O4.C20H13ClFN3O3.C20H15ClN4O4.C19H13ClN4O3/c1-13-9-16(23)5-3-14(13)7-8-22(20(28)24-21(29)25-22)12-26-11-15-4-6-17(30-2)10-18(15)19(26)27;1-13-7-14(10-22-9-13)5-6-21(19(27)23-20(28)24-21)12-25-11-15-3-4-16(29-2)8-17(15)18(25)26;21-14-5-4-13-10-25(17(26)16(13)9-14)11-20(18(27)23-19(28)24-20)7-6-12-2-1-3-15(22)8-12;1-29-15-3-2-13-10-25(17(26)16(13)7-15)11-20(18(27)23-19(28)24-20)5-4-12-6-14(21)9-22-8-12;20-14-4-3-13-10-24(16(25)15(13)8-14)11-19(17(26)22-18(27)23-19)6-5-12-2-1-7-21-9-12/h3-6,9-10H,11-12H2,1-2H3,(H2,24,25,28,29);3-4,7-10H,11-12H2,1-2H3,(H2,23,24,27,28);1-5,8-9H,10-11H2,(H2,23,24,27,28);2-3,6-9H,10-11H2,1H3,(H2,23,24,27,28);1-4,7-9H,10-11H2,(H2,22,23,26,27)/t22-;21-;2*20-;19-/m11111/s1
• InChIKey: GXNHJTOTOWSKLU-WDHULNJHSA-N
• XLogP: 7.43
• TPSA: 458.91 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1987.20
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	21

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-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-fluorophenyl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[2-(5-chloro-3-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(4-fluoro-2-methylphenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(5-methyl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione?

The IUPAC name of (5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-fluorophenyl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[2-(5-chloro-3-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(4-fluoro-2-methylphenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(5-methyl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione (CID 158395764) is (5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-fluorophenyl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[2-(5-chloro-3-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(4-fluoro-2-methylphenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(5-methyl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione.

What is the SMILES notation for (5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-fluorophenyl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[2-(5-chloro-3-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(4-fluoro-2-methylphenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(5-methyl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione?

The canonical SMILES for (5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-fluorophenyl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[2-(5-chloro-3-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(4-fluoro-2-methylphenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(5-methyl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(F)cc3C)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cncc(C)c3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cncc(Cl)c3)NC(=O)NC1=O)C2.O=C1NC(=O)[C@@](C#Cc2cccc(F)c2)(CN2Cc3ccc(Cl)cc3C2=O)N1.O=C1NC(=O)[C@@](C#Cc2cccnc2)(CN2Cc3ccc(Cl)cc3C2=O)N1.

What is the InChIKey of (5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-fluorophenyl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[2-(5-chloro-3-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(4-fluoro-2-methylphenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(5-methyl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione?

The InChIKey is GXNHJTOTOWSKLU-WDHULNJHSA-N. The full InChI is InChI=1S/C22H18FN3O4.C21H18N4O4.C20H13ClFN3O3.C20H15ClN4O4.C19H13ClN4O3/c1-13-9-16(23)5-3-14(13)7-8-22(20(28)24-21(29)25-22)12-26-11-15-4-6-17(30-2)10-18(15)19(26)27;1-13-7-14(10-22-9-13)5-6-21(19(27)23-20(28)24-21)12-25-11-15-3-4-16(29-2)8-17(15)18(25)26;21-14-5-4-13-10-25(17(26)16(13)9-14)11-20(18(27)23-19(28)24-20)7-6-12-2-1-3-15(22)8-12;1-29-15-3-2-13-10-25(17(26)16(13)7-15)11-20(18(27)23-19(28)24-20)5-4-12-6-14(21)9-22-8-12;20-14-4-3-13-10-24(16(25)15(13)8-14)11-19(17(26)22-18(27)23-19)6-5-12-2-1-7-21-9-12/h3-6,9-10H,11-12H2,1-2H3,(H2,24,25,28,29);3-4,7-10H,11-12H2,1-2H3,(H2,23,24,27,28);1-5,8-9H,10-11H2,(H2,23,24,27,28);2-3,6-9H,10-11H2,1H3,(H2,23,24,27,28);1-4,7-9H,10-11H2,(H2,22,23,26,27)/t22-;21-;2*20-;19-/m11111/s1.

What are the key properties of (5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-fluorophenyl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[2-(5-chloro-3-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(4-fluoro-2-methylphenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(5-methyl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione?

(5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-fluorophenyl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[2-(5-chloro-3-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(4-fluoro-2-methylphenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(5-methyl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione has a molecular weight of 1987.20 g/mol, XLogP of 7.43, 13 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-fluorophenyl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[2-(5-chloro-3-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(4-fluoro-2-methylphenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(5-methyl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 158395764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).