N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide

C23H23N3O5 — CID 90580992

About N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide

N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide (PubChem CID 90580992) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide.

Molecular Properties

• Compound Name: N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide
• PubChem CID: 90580992
• Molecular Formula: C23H23N3O5
• Molecular Weight: 421.45 g/mol
• Exact Mass: 421.16
• IUPAC Name: N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide
• SMILES: O=C(NCC(O)c1ccc2c(c1)CCO2)C(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2
• InChI: InChI=1S/C23H23N3O5/c27-18(13-1-3-19-14(9-13)6-8-31-19)12-24-22(29)23(30)25-17-10-15-2-4-20(28)26-7-5-16(11-17)21(15)26/h1,3,9-11,18,27H,2,4-8,12H2,(H,24,29)(H,25,30)
• InChIKey: FLCDHBCQJJZBIB-UHFFFAOYSA-N
• XLogP: 1.25
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.45
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide?

The IUPAC name of N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide (CID 90580992) is N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide.

What is the SMILES notation for N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide?

The canonical SMILES for N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide is O=C(NCC(O)c1ccc2c(c1)CCO2)C(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2.

What is the InChIKey of N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide?

The InChIKey is FLCDHBCQJJZBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5/c27-18(13-1-3-19-14(9-13)6-8-31-19)12-24-22(29)23(30)25-17-10-15-2-4-20(28)26-7-5-16(11-17)21(15)26/h1,3,9-11,18,27H,2,4-8,12H2,(H,24,29)(H,25,30).

What are the key properties of N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide?

N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide has a molecular weight of 421.45 g/mol, XLogP of 1.25, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide is sourced from PubChem (CID 90580992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).