5-[1-[(4-fluorophenyl)methyl]-4-hydroxy-2,3-dihydroquinolin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione

C30H26FN3O4 — CID 166105844

About 5-[1-[(4-fluorophenyl)methyl]-4-hydroxy-2,3-dihydroquinolin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione

5-[1-[(4-fluorophenyl)methyl]-4-hydroxy-2,3-dihydroquinolin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 166105844) has the molecular formula C30H26FN3O4 and a molecular weight of 511.55 g/mol. Its IUPAC name is 5-[1-[(4-fluorophenyl)methyl]-4-hydroxy-2,3-dihydroquinolin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[1-[(4-fluorophenyl)methyl]-4-hydroxy-2,3-dihydroquinolin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 166105844
• Molecular Formula: C30H26FN3O4
• Molecular Weight: 511.55 g/mol
• Exact Mass: 511.19
• IUPAC Name: 5-[1-[(4-fluorophenyl)methyl]-4-hydroxy-2,3-dihydroquinolin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: C=C1CCC(N2C(=O)c3ccc(C4(O)CCN(Cc5ccc(F)cc5)c5ccccc54)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C30H26FN3O4/c1-18-6-13-26(27(35)32-18)34-28(36)22-12-9-20(16-23(22)29(34)37)30(38)14-15-33(25-5-3-2-4-24(25)30)17-19-7-10-21(31)11-8-19/h2-5,7-12,16,26,38H,1,6,13-15,17H2,(H,32,35)
• InChIKey: JTHNGUYIHCQTEK-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 89.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.55
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(4-fluorophenyl)methyl]-4-hydroxy-2,3-dihydroquinolin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[1-[(4-fluorophenyl)methyl]-4-hydroxy-2,3-dihydroquinolin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione (CID 166105844) is 5-[1-[(4-fluorophenyl)methyl]-4-hydroxy-2,3-dihydroquinolin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[1-[(4-fluorophenyl)methyl]-4-hydroxy-2,3-dihydroquinolin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[1-[(4-fluorophenyl)methyl]-4-hydroxy-2,3-dihydroquinolin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione is C=C1CCC(N2C(=O)c3ccc(C4(O)CCN(Cc5ccc(F)cc5)c5ccccc54)cc3C2=O)C(=O)N1.

What is the InChIKey of 5-[1-[(4-fluorophenyl)methyl]-4-hydroxy-2,3-dihydroquinolin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is JTHNGUYIHCQTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN3O4/c1-18-6-13-26(27(35)32-18)34-28(36)22-12-9-20(16-23(22)29(34)37)30(38)14-15-33(25-5-3-2-4-24(25)30)17-19-7-10-21(31)11-8-19/h2-5,7-12,16,26,38H,1,6,13-15,17H2,(H,32,35).

What are the key properties of 5-[1-[(4-fluorophenyl)methyl]-4-hydroxy-2,3-dihydroquinolin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?

5-[1-[(4-fluorophenyl)methyl]-4-hydroxy-2,3-dihydroquinolin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 511.55 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[(4-fluorophenyl)methyl]-4-hydroxy-2,3-dihydroquinolin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 166105844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).