(5S)-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione

C24H25FN2O4 — CID 11909923

About (5S)-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione

(5S)-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione (PubChem CID 11909923) has the molecular formula C24H25FN2O4 and a molecular weight of 424.47 g/mol. Its IUPAC name is (5S)-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5S)-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
• PubChem CID: 11909923
• Molecular Formula: C24H25FN2O4
• Molecular Weight: 424.47 g/mol
• Exact Mass: 424.18
• IUPAC Name: (5S)-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
• SMILES: C[C@@H]1Cc2cc(C(O)=C3C(=O)C(=O)N(CCN(C)C)[C@@H]3c3ccccc3F)ccc2O1
• InChI: InChI=1S/C24H25FN2O4/c1-14-12-16-13-15(8-9-19(16)31-14)22(28)20-21(17-6-4-5-7-18(17)25)27(11-10-26(2)3)24(30)23(20)29/h4-9,13-14,21,28H,10-12H2,1-3H3/t14-,21-/m1/s1
• InChIKey: CMXLQCWLSHTVMJ-SPLOXXLWSA-N
• XLogP: 3.13
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.47
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (5S)-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione (CID 11909923) is (5S)-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (5S)-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (5S)-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione is C[C@@H]1Cc2cc(C(O)=C3C(=O)C(=O)N(CCN(C)C)[C@@H]3c3ccccc3F)ccc2O1.

What is the InChIKey of (5S)-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione?

The InChIKey is CMXLQCWLSHTVMJ-SPLOXXLWSA-N. The full InChI is InChI=1S/C24H25FN2O4/c1-14-12-16-13-15(8-9-19(16)31-14)22(28)20-21(17-6-4-5-7-18(17)25)27(11-10-26(2)3)24(30)23(20)29/h4-9,13-14,21,28H,10-12H2,1-3H3/t14-,21-/m1/s1.

What are the key properties of (5S)-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione?

(5S)-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione has a molecular weight of 424.47 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 11909923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).