3-[7-[7-(3-fluoro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C27H31FN4O3S — CID 155665381

About 3-[7-[7-(3-fluoro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[7-(3-fluoro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 155665381) has the molecular formula C27H31FN4O3S and a molecular weight of 510.64 g/mol. Its IUPAC name is 3-[7-[7-(3-fluoro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[7-(3-fluoro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 155665381
• Molecular Formula: C27H31FN4O3S
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.21
• IUPAC Name: 3-[7-[7-(3-fluoro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3c(SCCCCCCCN4Cc5cc(F)cnc5C4)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C27H31FN4O3S/c28-19-13-18-15-31(17-22(18)29-14-19)11-4-2-1-3-5-12-36-24-8-6-7-20-21(24)16-32(27(20)35)23-9-10-25(33)30-26(23)34/h6-8,13-14,23H,1-5,9-12,15-17H2,(H,30,33,34)
• InChIKey: DEGKPWGIDOGRPU-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[7-(3-fluoro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[7-(3-fluoro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 155665381) is 3-[7-[7-(3-fluoro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[7-(3-fluoro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[7-(3-fluoro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(SCCCCCCCN4Cc5cc(F)cnc5C4)cccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[7-[7-(3-fluoro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is DEGKPWGIDOGRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O3S/c28-19-13-18-15-31(17-22(18)29-14-19)11-4-2-1-3-5-12-36-24-8-6-7-20-21(24)16-32(27(20)35)23-9-10-25(33)30-26(23)34/h6-8,13-14,23H,1-5,9-12,15-17H2,(H,30,33,34).

What are the key properties of 3-[7-[7-(3-fluoro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[7-(3-fluoro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 510.64 g/mol, XLogP of 4.04, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[7-(3-fluoro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 155665381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).