bis(but-2-enedioic acid);6-fluoro-3-[1-(3-piperidin-1-ylpropyl)piperidin-4-yl]-1,2-benzoxazole

C28H36FN3O9 — CID 67070997

About bis(but-2-enedioic acid);6-fluoro-3-[1-(3-piperidin-1-ylpropyl)piperidin-4-yl]-1,2-benzoxazole

bis(but-2-enedioic acid);6-fluoro-3-[1-(3-piperidin-1-ylpropyl)piperidin-4-yl]-1,2-benzoxazole (PubChem CID 67070997) has the molecular formula C28H36FN3O9 and a molecular weight of 577.61 g/mol. Its IUPAC name is bis(but-2-enedioic acid);6-fluoro-3-[1-(3-piperidin-1-ylpropyl)piperidin-4-yl]-1,2-benzoxazole.

Molecular Properties

• Compound Name: bis(but-2-enedioic acid);6-fluoro-3-[1-(3-piperidin-1-ylpropyl)piperidin-4-yl]-1,2-benzoxazole
• PubChem CID: 67070997
• Molecular Formula: C28H36FN3O9
• Molecular Weight: 577.61 g/mol
• Exact Mass: 577.24
• IUPAC Name: bis(but-2-enedioic acid);6-fluoro-3-[1-(3-piperidin-1-ylpropyl)piperidin-4-yl]-1,2-benzoxazole
• SMILES: Fc1ccc2c(C3CCN(CCCN4CCCCC4)CC3)noc2c1.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O
• InChI: InChI=1S/C20H28FN3O.2C4H4O4/c21-17-5-6-18-19(15-17)25-22-20(18)16-7-13-24(14-8-16)12-4-11-23-9-2-1-3-10-23;2*5-3(6)1-2-4(7)8/h5-6,15-16H,1-4,7-14H2;2*1-2H,(H,5,6)(H,7,8)
• InChIKey: JADHYTHQWDJYDC-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 181.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.61
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(but-2-enedioic acid);6-fluoro-3-[1-(3-piperidin-1-ylpropyl)piperidin-4-yl]-1,2-benzoxazole?

The IUPAC name of bis(but-2-enedioic acid);6-fluoro-3-[1-(3-piperidin-1-ylpropyl)piperidin-4-yl]-1,2-benzoxazole (CID 67070997) is bis(but-2-enedioic acid);6-fluoro-3-[1-(3-piperidin-1-ylpropyl)piperidin-4-yl]-1,2-benzoxazole.

What is the SMILES notation for bis(but-2-enedioic acid);6-fluoro-3-[1-(3-piperidin-1-ylpropyl)piperidin-4-yl]-1,2-benzoxazole?

The canonical SMILES for bis(but-2-enedioic acid);6-fluoro-3-[1-(3-piperidin-1-ylpropyl)piperidin-4-yl]-1,2-benzoxazole is Fc1ccc2c(C3CCN(CCCN4CCCCC4)CC3)noc2c1.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O.

What is the InChIKey of bis(but-2-enedioic acid);6-fluoro-3-[1-(3-piperidin-1-ylpropyl)piperidin-4-yl]-1,2-benzoxazole?

The InChIKey is JADHYTHQWDJYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O.2C4H4O4/c21-17-5-6-18-19(15-17)25-22-20(18)16-7-13-24(14-8-16)12-4-11-23-9-2-1-3-10-23;2*5-3(6)1-2-4(7)8/h5-6,15-16H,1-4,7-14H2;2*1-2H,(H,5,6)(H,7,8).

What are the key properties of bis(but-2-enedioic acid);6-fluoro-3-[1-(3-piperidin-1-ylpropyl)piperidin-4-yl]-1,2-benzoxazole?

bis(but-2-enedioic acid);6-fluoro-3-[1-(3-piperidin-1-ylpropyl)piperidin-4-yl]-1,2-benzoxazole has a molecular weight of 577.61 g/mol, XLogP of 3.45, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis(but-2-enedioic acid);6-fluoro-3-[1-(3-piperidin-1-ylpropyl)piperidin-4-yl]-1,2-benzoxazole is sourced from PubChem (CID 67070997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).