3-[6-[4-[(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-fluoro-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C28H24ClFN4O3 — CID 170649533

About 3-[6-[4-[(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-fluoro-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-fluoro-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170649533) has the molecular formula C28H24ClFN4O3 and a molecular weight of 518.98 g/mol. Its IUPAC name is 3-[6-[4-[(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-fluoro-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-fluoro-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170649533
• Molecular Formula: C28H24ClFN4O3
• Molecular Weight: 518.98 g/mol
• Exact Mass: 518.15
• IUPAC Name: 3-[6-[4-[(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-fluoro-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(-c4nccc(CN5CCc6cccc(Cl)c6C5)c4F)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C28H24ClFN4O3/c29-22-3-1-2-16-9-11-33(15-21(16)22)13-18-8-10-31-26(25(18)30)17-4-5-20-19(12-17)14-34(28(20)37)23-6-7-24(35)32-27(23)36/h1-5,8,10,12,23H,6-7,9,11,13-15H2,(H,32,35,36)
• InChIKey: LQIZPPFACCQEFL-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.98
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
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 3-[6-[4-[(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-fluoro-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-fluoro-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170649533) is 3-[6-[4-[(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-fluoro-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-fluoro-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-fluoro-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(-c4nccc(CN5CCc6cccc(Cl)c6C5)c4F)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[4-[(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-fluoro-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is LQIZPPFACCQEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClFN4O3/c29-22-3-1-2-16-9-11-33(15-21(16)22)13-18-8-10-31-26(25(18)30)17-4-5-20-19(12-17)14-34(28(20)37)23-6-7-24(35)32-27(23)36/h1-5,8,10,12,23H,6-7,9,11,13-15H2,(H,32,35,36).

What are the key properties of 3-[6-[4-[(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-fluoro-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[4-[(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-fluoro-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 518.98 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-fluoro-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170649533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).