[2-[2-oxo-2-(3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-yl)ethyl]phenyl]boronic acid

C40H37BN2O6 — CID 158034682

About [2-[2-oxo-2-(3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-yl)ethyl]phenyl]boronic acid

[2-[2-oxo-2-(3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-yl)ethyl]phenyl]boronic acid (PubChem CID 158034682) has the molecular formula C40H37BN2O6 and a molecular weight of 652.56 g/mol. Its IUPAC name is [2-[2-oxo-2-(3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-yl)ethyl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [2-[2-oxo-2-(3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-yl)ethyl]phenyl]boronic acid
• PubChem CID: 158034682
• Molecular Formula: C40H37BN2O6
• Molecular Weight: 652.56 g/mol
• Exact Mass: 652.27
• IUPAC Name: [2-[2-oxo-2-(3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-yl)ethyl]phenyl]boronic acid
• SMILES: O=C(Cc1ccccc1B(O)O)c1ccc2c(c1)C(=O)OC21c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCCN4CCC3
• InChI: InChI=1S/C40H37BN2O6/c44-34(22-23-7-1-2-12-33(23)41(46)47)24-13-14-30-29(19-24)39(45)49-40(30)31-20-25-8-3-15-42-17-5-10-27(35(25)42)37(31)48-38-28-11-6-18-43-16-4-9-26(36(28)43)21-32(38)40/h1-2,7,12-14,19-21,46-47H,3-6,8-11,15-18,22H2
• InChIKey: QRSNGOHJKAMIHO-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 99.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.56
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-oxo-2-(3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-yl)ethyl]phenyl]boronic acid?

The IUPAC name of [2-[2-oxo-2-(3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-yl)ethyl]phenyl]boronic acid (CID 158034682) is [2-[2-oxo-2-(3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-yl)ethyl]phenyl]boronic acid.

What is the SMILES notation for [2-[2-oxo-2-(3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-yl)ethyl]phenyl]boronic acid?

The canonical SMILES for [2-[2-oxo-2-(3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-yl)ethyl]phenyl]boronic acid is O=C(Cc1ccccc1B(O)O)c1ccc2c(c1)C(=O)OC21c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCCN4CCC3.

What is the InChIKey of [2-[2-oxo-2-(3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-yl)ethyl]phenyl]boronic acid?

The InChIKey is QRSNGOHJKAMIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37BN2O6/c44-34(22-23-7-1-2-12-33(23)41(46)47)24-13-14-30-29(19-24)39(45)49-40(30)31-20-25-8-3-15-42-17-5-10-27(35(25)42)37(31)48-38-28-11-6-18-43-16-4-9-26(36(28)43)21-32(38)40/h1-2,7,12-14,19-21,46-47H,3-6,8-11,15-18,22H2.

What are the key properties of [2-[2-oxo-2-(3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-yl)ethyl]phenyl]boronic acid?

[2-[2-oxo-2-(3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-yl)ethyl]phenyl]boronic acid has a molecular weight of 652.56 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-oxo-2-(3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-yl)ethyl]phenyl]boronic acid is sourced from PubChem (CID 158034682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).