(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(6-morpholin-4-yl-2-pyridinyl)phenyl]ethynyl]imidazolidine-2,4-dione

C30H26FN5O5 — CID 46199947

About (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(6-morpholin-4-yl-2-pyridinyl)phenyl]ethynyl]imidazolidine-2,4-dione

(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(6-morpholin-4-yl-2-pyridinyl)phenyl]ethynyl]imidazolidine-2,4-dione (PubChem CID 46199947) has the molecular formula C30H26FN5O5 and a molecular weight of 555.57 g/mol. Its IUPAC name is (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(6-morpholin-4-yl-2-pyridinyl)phenyl]ethynyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(6-morpholin-4-yl-2-pyridinyl)phenyl]ethynyl]imidazolidine-2,4-dione
• PubChem CID: 46199947
• Molecular Formula: C30H26FN5O5
• Molecular Weight: 555.57 g/mol
• Exact Mass: 555.19
• IUPAC Name: (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(6-morpholin-4-yl-2-pyridinyl)phenyl]ethynyl]imidazolidine-2,4-dione
• SMILES: COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4cccc(N5CCOCC5)n4)cc3)NC(=O)NC1=O)C2
• InChI: InChI=1S/C30H26FN5O5/c1-40-23-10-9-21-17-36(27(37)25(21)26(23)31)18-30(28(38)33-29(39)34-30)12-11-19-5-7-20(8-6-19)22-3-2-4-24(32-22)35-13-15-41-16-14-35/h2-10H,13-18H2,1H3,(H2,33,34,38,39)/t30-/m1/s1
• InChIKey: ZNTGPYZFJXZCSM-SSEXGKCCSA-N
• XLogP: 2.32
• TPSA: 113.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.57
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(6-morpholin-4-yl-2-pyridinyl)phenyl]ethynyl]imidazolidine-2,4-dione?

The IUPAC name of (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(6-morpholin-4-yl-2-pyridinyl)phenyl]ethynyl]imidazolidine-2,4-dione (CID 46199947) is (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(6-morpholin-4-yl-2-pyridinyl)phenyl]ethynyl]imidazolidine-2,4-dione.

What is the SMILES notation for (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(6-morpholin-4-yl-2-pyridinyl)phenyl]ethynyl]imidazolidine-2,4-dione?

The canonical SMILES for (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(6-morpholin-4-yl-2-pyridinyl)phenyl]ethynyl]imidazolidine-2,4-dione is COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4cccc(N5CCOCC5)n4)cc3)NC(=O)NC1=O)C2.

What is the InChIKey of (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(6-morpholin-4-yl-2-pyridinyl)phenyl]ethynyl]imidazolidine-2,4-dione?

The InChIKey is ZNTGPYZFJXZCSM-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H26FN5O5/c1-40-23-10-9-21-17-36(27(37)25(21)26(23)31)18-30(28(38)33-29(39)34-30)12-11-19-5-7-20(8-6-19)22-3-2-4-24(32-22)35-13-15-41-16-14-35/h2-10H,13-18H2,1H3,(H2,33,34,38,39)/t30-/m1/s1.

What are the key properties of (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(6-morpholin-4-yl-2-pyridinyl)phenyl]ethynyl]imidazolidine-2,4-dione?

(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(6-morpholin-4-yl-2-pyridinyl)phenyl]ethynyl]imidazolidine-2,4-dione has a molecular weight of 555.57 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(6-morpholin-4-yl-2-pyridinyl)phenyl]ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 46199947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).