2-cyclohexyl-1-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C26H32FNO4 — CID 23908753

About 2-cyclohexyl-1-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2-cyclohexyl-1-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 23908753) has the molecular formula C26H32FNO4 and a molecular weight of 441.54 g/mol. Its IUPAC name is 2-cyclohexyl-1-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-cyclohexyl-1-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
• PubChem CID: 23908753
• Molecular Formula: C26H32FNO4
• Molecular Weight: 441.54 g/mol
• Exact Mass: 441.23
• IUPAC Name: 2-cyclohexyl-1-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
• SMILES: COc1cc2c(cc1OC)C(COc1ccc(F)cc1)N(C(=O)CC1CCCCC1)CC2
• InChI: InChI=1S/C26H32FNO4/c1-30-24-15-19-12-13-28(26(29)14-18-6-4-3-5-7-18)23(22(19)16-25(24)31-2)17-32-21-10-8-20(27)9-11-21/h8-11,15-16,18,23H,3-7,12-14,17H2,1-2H3
• InChIKey: OKZKAKIHUUQVPP-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 48.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.54
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-1-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

The IUPAC name of 2-cyclohexyl-1-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 23908753) is 2-cyclohexyl-1-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

What is the SMILES notation for 2-cyclohexyl-1-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

The canonical SMILES for 2-cyclohexyl-1-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is COc1cc2c(cc1OC)C(COc1ccc(F)cc1)N(C(=O)CC1CCCCC1)CC2.

What is the InChIKey of 2-cyclohexyl-1-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

The InChIKey is OKZKAKIHUUQVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FNO4/c1-30-24-15-19-12-13-28(26(29)14-18-6-4-3-5-7-18)23(22(19)16-25(24)31-2)17-32-21-10-8-20(27)9-11-21/h8-11,15-16,18,23H,3-7,12-14,17H2,1-2H3.

What are the key properties of 2-cyclohexyl-1-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

2-cyclohexyl-1-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 441.54 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexyl-1-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 23908753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).