3-[5-fluoro-3-oxo-7-[1-(quinoxaline-5-carbonyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

C27H24FN5O4 — CID 169310036

About 3-[5-fluoro-3-oxo-7-[1-(quinoxaline-5-carbonyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-fluoro-3-oxo-7-[1-(quinoxaline-5-carbonyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169310036) has the molecular formula C27H24FN5O4 and a molecular weight of 501.52 g/mol. Its IUPAC name is 3-[5-fluoro-3-oxo-7-[1-(quinoxaline-5-carbonyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-fluoro-3-oxo-7-[1-(quinoxaline-5-carbonyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 169310036
• Molecular Formula: C27H24FN5O4
• Molecular Weight: 501.52 g/mol
• Exact Mass: 501.18
• IUPAC Name: 3-[5-fluoro-3-oxo-7-[1-(quinoxaline-5-carbonyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3c(cc(F)cc3C3CCN(C(=O)c4cccc5nccnc45)CC3)C2=O)C(=O)N1
• InChI: InChI=1S/C27H24FN5O4/c28-16-12-18(20-14-33(27(37)19(20)13-16)22-4-5-23(34)31-25(22)35)15-6-10-32(11-7-15)26(36)17-2-1-3-21-24(17)30-9-8-29-21/h1-3,8-9,12-13,15,22H,4-7,10-11,14H2,(H,31,34,35)
• InChIKey: AFOXAHPJJYZTAN-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 112.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.52
LogP ≤ 5	2.55
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-[5-fluoro-3-oxo-7-[1-(quinoxaline-5-carbonyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-fluoro-3-oxo-7-[1-(quinoxaline-5-carbonyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169310036) is 3-[5-fluoro-3-oxo-7-[1-(quinoxaline-5-carbonyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-fluoro-3-oxo-7-[1-(quinoxaline-5-carbonyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-fluoro-3-oxo-7-[1-(quinoxaline-5-carbonyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(cc(F)cc3C3CCN(C(=O)c4cccc5nccnc45)CC3)C2=O)C(=O)N1.

What is the InChIKey of 3-[5-fluoro-3-oxo-7-[1-(quinoxaline-5-carbonyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is AFOXAHPJJYZTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O4/c28-16-12-18(20-14-33(27(37)19(20)13-16)22-4-5-23(34)31-25(22)35)15-6-10-32(11-7-15)26(36)17-2-1-3-21-24(17)30-9-8-29-21/h1-3,8-9,12-13,15,22H,4-7,10-11,14H2,(H,31,34,35).

What are the key properties of 3-[5-fluoro-3-oxo-7-[1-(quinoxaline-5-carbonyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[5-fluoro-3-oxo-7-[1-(quinoxaline-5-carbonyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 501.52 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-fluoro-3-oxo-7-[1-(quinoxaline-5-carbonyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169310036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).