1-benzofuran-2-yl-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C26H23NO4 — CID 41156548

About 1-benzofuran-2-yl-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone

1-benzofuran-2-yl-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 41156548) has the molecular formula C26H23NO4 and a molecular weight of 413.47 g/mol. Its IUPAC name is 1-benzofuran-2-yl-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

• Compound Name: 1-benzofuran-2-yl-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• PubChem CID: 41156548
• Molecular Formula: C26H23NO4
• Molecular Weight: 413.47 g/mol
• Exact Mass: 413.16
• IUPAC Name: 1-benzofuran-2-yl-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• SMILES: COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)c1cc3ccccc3o1)CC2
• InChI: InChI=1S/C26H23NO4/c1-29-22-14-18-12-13-27(26(28)24-15-19-10-6-7-11-21(19)31-24)25(17-8-4-3-5-9-17)20(18)16-23(22)30-2/h3-11,14-16,25H,12-13H2,1-2H3/t25-/m0/s1
• InChIKey: RLBXZZRVBDXHRA-VWLOTQADSA-N
• XLogP: 5.24
• TPSA: 51.91 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.47
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-2-yl-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The IUPAC name of 1-benzofuran-2-yl-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 41156548) is 1-benzofuran-2-yl-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

What is the SMILES notation for 1-benzofuran-2-yl-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The canonical SMILES for 1-benzofuran-2-yl-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone is COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)c1cc3ccccc3o1)CC2.

What is the InChIKey of 1-benzofuran-2-yl-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The InChIKey is RLBXZZRVBDXHRA-VWLOTQADSA-N. The full InChI is InChI=1S/C26H23NO4/c1-29-22-14-18-12-13-27(26(28)24-15-19-10-6-7-11-21(19)31-24)25(17-8-4-3-5-9-17)20(18)16-23(22)30-2/h3-11,14-16,25H,12-13H2,1-2H3/t25-/m0/s1.

What are the key properties of 1-benzofuran-2-yl-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

1-benzofuran-2-yl-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 413.47 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzofuran-2-yl-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 41156548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).