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

C31H34FN3O9 — CID 67593315

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

bis(but-2-enedioic acid);3-[1-(1-ethyl-3,4-dihydro-2H-isoquinolin-1-yl)piperidin-4-yl]-6-fluoro-1,2-benzoxazole (PubChem CID 67593315) has the molecular formula C31H34FN3O9 and a molecular weight of 611.62 g/mol. Its IUPAC name is bis(but-2-enedioic acid);3-[1-(1-ethyl-3,4-dihydro-2H-isoquinolin-1-yl)piperidin-4-yl]-6-fluoro-1,2-benzoxazole.

Molecular Properties

• Compound Name: bis(but-2-enedioic acid);3-[1-(1-ethyl-3,4-dihydro-2H-isoquinolin-1-yl)piperidin-4-yl]-6-fluoro-1,2-benzoxazole
• PubChem CID: 67593315
• Molecular Formula: C31H34FN3O9
• Molecular Weight: 611.62 g/mol
• Exact Mass: 611.23
• IUPAC Name: bis(but-2-enedioic acid);3-[1-(1-ethyl-3,4-dihydro-2H-isoquinolin-1-yl)piperidin-4-yl]-6-fluoro-1,2-benzoxazole
• SMILES: CCC1(N2CCC(c3noc4cc(F)ccc34)CC2)NCCc2ccccc21.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O
• InChI: InChI=1S/C23H26FN3O.2C4H4O4/c1-2-23(20-6-4-3-5-16(20)9-12-25-23)27-13-10-17(11-14-27)22-19-8-7-18(24)15-21(19)28-26-22;2*5-3(6)1-2-4(7)8/h3-8,15,17,25H,2,9-14H2,1H3;2*1-2H,(H,5,6)(H,7,8)
• InChIKey: HHVBUSYIYGZELC-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 190.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.62
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	5
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);3-[1-(1-ethyl-3,4-dihydro-2H-isoquinolin-1-yl)piperidin-4-yl]-6-fluoro-1,2-benzoxazole?

The IUPAC name of bis(but-2-enedioic acid);3-[1-(1-ethyl-3,4-dihydro-2H-isoquinolin-1-yl)piperidin-4-yl]-6-fluoro-1,2-benzoxazole (CID 67593315) is bis(but-2-enedioic acid);3-[1-(1-ethyl-3,4-dihydro-2H-isoquinolin-1-yl)piperidin-4-yl]-6-fluoro-1,2-benzoxazole.

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

The canonical SMILES for bis(but-2-enedioic acid);3-[1-(1-ethyl-3,4-dihydro-2H-isoquinolin-1-yl)piperidin-4-yl]-6-fluoro-1,2-benzoxazole is CCC1(N2CCC(c3noc4cc(F)ccc34)CC2)NCCc2ccccc21.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O.

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

The InChIKey is HHVBUSYIYGZELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O.2C4H4O4/c1-2-23(20-6-4-3-5-16(20)9-12-25-23)27-13-10-17(11-14-27)22-19-8-7-18(24)15-21(19)28-26-22;2*5-3(6)1-2-4(7)8/h3-8,15,17,25H,2,9-14H2,1H3;2*1-2H,(H,5,6)(H,7,8).

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

bis(but-2-enedioic acid);3-[1-(1-ethyl-3,4-dihydro-2H-isoquinolin-1-yl)piperidin-4-yl]-6-fluoro-1,2-benzoxazole has a molecular weight of 611.62 g/mol, XLogP of 3.98, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis(but-2-enedioic acid);3-[1-(1-ethyl-3,4-dihydro-2H-isoquinolin-1-yl)piperidin-4-yl]-6-fluoro-1,2-benzoxazole is sourced from PubChem (CID 67593315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).