3-[6-[4-[(7-acetyl-2,7-diazaspiro[3.4]octan-2-yl)methyl]-3-fluoro-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C27H28FN5O4 — CID 170649527

About 3-[6-[4-[(7-acetyl-2,7-diazaspiro[3.4]octan-2-yl)methyl]-3-fluoro-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[(7-acetyl-2,7-diazaspiro[3.4]octan-2-yl)methyl]-3-fluoro-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170649527) has the molecular formula C27H28FN5O4 and a molecular weight of 505.55 g/mol. Its IUPAC name is 3-[6-[4-[(7-acetyl-2,7-diazaspiro[3.4]octan-2-yl)methyl]-3-fluoro-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[(7-acetyl-2,7-diazaspiro[3.4]octan-2-yl)methyl]-3-fluoro-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170649527
• Molecular Formula: C27H28FN5O4
• Molecular Weight: 505.55 g/mol
• Exact Mass: 505.21
• IUPAC Name: 3-[6-[4-[(7-acetyl-2,7-diazaspiro[3.4]octan-2-yl)methyl]-3-fluoro-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC(=O)N1CCC2(CN(Cc3ccnc(-c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)c3F)C2)C1
• InChI: InChI=1S/C27H28FN5O4/c1-16(34)32-9-7-27(15-32)13-31(14-27)11-18-6-8-29-24(23(18)28)17-2-3-20-19(10-17)12-33(26(20)37)21-4-5-22(35)30-25(21)36/h2-3,6,8,10,21H,4-5,7,9,11-15H2,1H3,(H,30,35,36)
• InChIKey: QYYJWHNODOWFFN-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 102.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.55
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[(7-acetyl-2,7-diazaspiro[3.4]octan-2-yl)methyl]-3-fluoro-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[(7-acetyl-2,7-diazaspiro[3.4]octan-2-yl)methyl]-3-fluoro-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170649527) is 3-[6-[4-[(7-acetyl-2,7-diazaspiro[3.4]octan-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-[(7-acetyl-2,7-diazaspiro[3.4]octan-2-yl)methyl]-3-fluoro-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[(7-acetyl-2,7-diazaspiro[3.4]octan-2-yl)methyl]-3-fluoro-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC(=O)N1CCC2(CN(Cc3ccnc(-c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)c3F)C2)C1.

What is the InChIKey of 3-[6-[4-[(7-acetyl-2,7-diazaspiro[3.4]octan-2-yl)methyl]-3-fluoro-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is QYYJWHNODOWFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O4/c1-16(34)32-9-7-27(15-32)13-31(14-27)11-18-6-8-29-24(23(18)28)17-2-3-20-19(10-17)12-33(26(20)37)21-4-5-22(35)30-25(21)36/h2-3,6,8,10,21H,4-5,7,9,11-15H2,1H3,(H,30,35,36).

What are the key properties of 3-[6-[4-[(7-acetyl-2,7-diazaspiro[3.4]octan-2-yl)methyl]-3-fluoro-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[4-[(7-acetyl-2,7-diazaspiro[3.4]octan-2-yl)methyl]-3-fluoro-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 505.55 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[(7-acetyl-2,7-diazaspiro[3.4]octan-2-yl)methyl]-3-fluoro-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170649527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).