but-2-enedioic acid;7-fluoro-1-[2-[4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-2-yl)methylamino]piperidin-1-yl]ethyl]quinoxalin-2-one

C28H31FN6O6 — CID 68991136

About but-2-enedioic acid;7-fluoro-1-[2-[4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-2-yl)methylamino]piperidin-1-yl]ethyl]quinoxalin-2-one

but-2-enedioic acid;7-fluoro-1-[2-[4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-2-yl)methylamino]piperidin-1-yl]ethyl]quinoxalin-2-one (PubChem CID 68991136) has the molecular formula C28H31FN6O6 and a molecular weight of 566.59 g/mol. Its IUPAC name is but-2-enedioic acid;7-fluoro-1-[2-[4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-2-yl)methylamino]piperidin-1-yl]ethyl]quinoxalin-2-one.

Molecular Properties

• Compound Name: but-2-enedioic acid;7-fluoro-1-[2-[4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-2-yl)methylamino]piperidin-1-yl]ethyl]quinoxalin-2-one
• PubChem CID: 68991136
• Molecular Formula: C28H31FN6O6
• Molecular Weight: 566.59 g/mol
• Exact Mass: 566.23
• IUPAC Name: but-2-enedioic acid;7-fluoro-1-[2-[4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-2-yl)methylamino]piperidin-1-yl]ethyl]quinoxalin-2-one
• SMILES: O=C(O)C=CC(=O)O.O=C1CCc2ccc(CNC3CCN(CCn4c(=O)cnc5ccc(F)cc54)CC3)nc2N1
• InChI: InChI=1S/C24H27FN6O2.C4H4O4/c25-17-3-5-20-21(13-17)31(23(33)15-27-20)12-11-30-9-7-18(8-10-30)26-14-19-4-1-16-2-6-22(32)29-24(16)28-19;5-3(6)1-2-4(7)8/h1,3-5,13,15,18,26H,2,6-12,14H2,(H,28,29,32);1-2H,(H,5,6)(H,7,8)
• InChIKey: PTESSWIKKCUODV-UHFFFAOYSA-N
• XLogP: 1.78
• TPSA: 166.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.59
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;7-fluoro-1-[2-[4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-2-yl)methylamino]piperidin-1-yl]ethyl]quinoxalin-2-one?

The IUPAC name of but-2-enedioic acid;7-fluoro-1-[2-[4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-2-yl)methylamino]piperidin-1-yl]ethyl]quinoxalin-2-one (CID 68991136) is but-2-enedioic acid;7-fluoro-1-[2-[4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-2-yl)methylamino]piperidin-1-yl]ethyl]quinoxalin-2-one.

What is the SMILES notation for but-2-enedioic acid;7-fluoro-1-[2-[4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-2-yl)methylamino]piperidin-1-yl]ethyl]quinoxalin-2-one?

The canonical SMILES for but-2-enedioic acid;7-fluoro-1-[2-[4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-2-yl)methylamino]piperidin-1-yl]ethyl]quinoxalin-2-one is O=C(O)C=CC(=O)O.O=C1CCc2ccc(CNC3CCN(CCn4c(=O)cnc5ccc(F)cc54)CC3)nc2N1.

What is the InChIKey of but-2-enedioic acid;7-fluoro-1-[2-[4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-2-yl)methylamino]piperidin-1-yl]ethyl]quinoxalin-2-one?

The InChIKey is PTESSWIKKCUODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O2.C4H4O4/c25-17-3-5-20-21(13-17)31(23(33)15-27-20)12-11-30-9-7-18(8-10-30)26-14-19-4-1-16-2-6-22(32)29-24(16)28-19;5-3(6)1-2-4(7)8/h1,3-5,13,15,18,26H,2,6-12,14H2,(H,28,29,32);1-2H,(H,5,6)(H,7,8).

What are the key properties of but-2-enedioic acid;7-fluoro-1-[2-[4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-2-yl)methylamino]piperidin-1-yl]ethyl]quinoxalin-2-one?

but-2-enedioic acid;7-fluoro-1-[2-[4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-2-yl)methylamino]piperidin-1-yl]ethyl]quinoxalin-2-one has a molecular weight of 566.59 g/mol, XLogP of 1.78, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for but-2-enedioic acid;7-fluoro-1-[2-[4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-2-yl)methylamino]piperidin-1-yl]ethyl]quinoxalin-2-one is sourced from PubChem (CID 68991136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).