[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3-fluorophenyl)methanone

C27H28FNO4 — CID 3647250

About [1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3-fluorophenyl)methanone

[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3-fluorophenyl)methanone (PubChem CID 3647250) has the molecular formula C27H28FNO4 and a molecular weight of 449.52 g/mol. Its IUPAC name is [1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3-fluorophenyl)methanone.

Molecular Properties

• Compound Name: [1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3-fluorophenyl)methanone
• PubChem CID: 3647250
• Molecular Formula: C27H28FNO4
• Molecular Weight: 449.52 g/mol
• Exact Mass: 449.20
• IUPAC Name: [1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3-fluorophenyl)methanone
• SMILES: COc1cc2c(cc1OC)C(COc1cc(C)cc(C)c1)N(C(=O)c1cccc(F)c1)CC2
• InChI: InChI=1S/C27H28FNO4/c1-17-10-18(2)12-22(11-17)33-16-24-23-15-26(32-4)25(31-3)14-19(23)8-9-29(24)27(30)20-6-5-7-21(28)13-20/h5-7,10-15,24H,8-9,16H2,1-4H3
• InChIKey: QTZMKDWAYQLITP-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 48.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.52
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3-fluorophenyl)methanone?

The IUPAC name of [1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3-fluorophenyl)methanone (CID 3647250) is [1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3-fluorophenyl)methanone.

What is the SMILES notation for [1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3-fluorophenyl)methanone?

The canonical SMILES for [1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3-fluorophenyl)methanone is COc1cc2c(cc1OC)C(COc1cc(C)cc(C)c1)N(C(=O)c1cccc(F)c1)CC2.

What is the InChIKey of [1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3-fluorophenyl)methanone?

The InChIKey is QTZMKDWAYQLITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FNO4/c1-17-10-18(2)12-22(11-17)33-16-24-23-15-26(32-4)25(31-3)14-19(23)8-9-29(24)27(30)20-6-5-7-21(28)13-20/h5-7,10-15,24H,8-9,16H2,1-4H3.

What are the key properties of [1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3-fluorophenyl)methanone?

[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3-fluorophenyl)methanone has a molecular weight of 449.52 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 3647250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).