5-amino-2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione;but-2-enedioic acid

C26H25FN4O7 — CID 67071085

About 5-amino-2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione;but-2-enedioic acid

5-amino-2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione;but-2-enedioic acid (PubChem CID 67071085) has the molecular formula C26H25FN4O7 and a molecular weight of 524.51 g/mol. Its IUPAC name is 5-amino-2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione;but-2-enedioic acid.

Molecular Properties

• Compound Name: 5-amino-2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione;but-2-enedioic acid
• PubChem CID: 67071085
• Molecular Formula: C26H25FN4O7
• Molecular Weight: 524.51 g/mol
• Exact Mass: 524.17
• IUPAC Name: 5-amino-2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione;but-2-enedioic acid
• SMILES: Nc1ccc2c(c1)C(=O)N(CCN1CCC(c3noc4cc(F)ccc34)CC1)C2=O.O=C(O)C=CC(=O)O
• InChI: InChI=1S/C22H21FN4O3.C4H4O4/c23-14-1-3-17-19(11-14)30-25-20(17)13-5-7-26(8-6-13)9-10-27-21(28)16-4-2-15(24)12-18(16)22(27)29;5-3(6)1-2-4(7)8/h1-4,11-13H,5-10,24H2;1-2H,(H,5,6)(H,7,8)
• InChIKey: FVVLUPGIPIVAGO-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 167.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.51
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione;but-2-enedioic acid?

The IUPAC name of 5-amino-2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione;but-2-enedioic acid (CID 67071085) is 5-amino-2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione;but-2-enedioic acid.

What is the SMILES notation for 5-amino-2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione;but-2-enedioic acid?

The canonical SMILES for 5-amino-2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione;but-2-enedioic acid is Nc1ccc2c(c1)C(=O)N(CCN1CCC(c3noc4cc(F)ccc34)CC1)C2=O.O=C(O)C=CC(=O)O.

What is the InChIKey of 5-amino-2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione;but-2-enedioic acid?

The InChIKey is FVVLUPGIPIVAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3.C4H4O4/c23-14-1-3-17-19(11-14)30-25-20(17)13-5-7-26(8-6-13)9-10-27-21(28)16-4-2-15(24)12-18(16)22(27)29;5-3(6)1-2-4(7)8/h1-4,11-13H,5-10,24H2;1-2H,(H,5,6)(H,7,8).

What are the key properties of 5-amino-2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione;but-2-enedioic acid?

5-amino-2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione;but-2-enedioic acid has a molecular weight of 524.51 g/mol, XLogP of 2.74, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione;but-2-enedioic acid is sourced from PubChem (CID 67071085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).