(1R)-1-(4-chlorophenyl)-6,7-diethoxy-2-(3-fluoro-4-methylphenyl)-1,4-dihydroisoquinolin-3-one

C26H25ClFNO3 — CID 92701858

About (1R)-1-(4-chlorophenyl)-6,7-diethoxy-2-(3-fluoro-4-methylphenyl)-1,4-dihydroisoquinolin-3-one

(1R)-1-(4-chlorophenyl)-6,7-diethoxy-2-(3-fluoro-4-methylphenyl)-1,4-dihydroisoquinolin-3-one (PubChem CID 92701858) has the molecular formula C26H25ClFNO3 and a molecular weight of 453.94 g/mol. Its IUPAC name is (1R)-1-(4-chlorophenyl)-6,7-diethoxy-2-(3-fluoro-4-methylphenyl)-1,4-dihydroisoquinolin-3-one.

Molecular Properties

• Compound Name: (1R)-1-(4-chlorophenyl)-6,7-diethoxy-2-(3-fluoro-4-methylphenyl)-1,4-dihydroisoquinolin-3-one
• PubChem CID: 92701858
• Molecular Formula: C26H25ClFNO3
• Molecular Weight: 453.94 g/mol
• Exact Mass: 453.15
• IUPAC Name: (1R)-1-(4-chlorophenyl)-6,7-diethoxy-2-(3-fluoro-4-methylphenyl)-1,4-dihydroisoquinolin-3-one
• SMILES: CCOc1cc2c(cc1OCC)[C@@H](c1ccc(Cl)cc1)N(c1ccc(C)c(F)c1)C(=O)C2
• InChI: InChI=1S/C26H25ClFNO3/c1-4-31-23-12-18-13-25(30)29(20-11-6-16(3)22(28)14-20)26(17-7-9-19(27)10-8-17)21(18)15-24(23)32-5-2/h6-12,14-15,26H,4-5,13H2,1-3H3/t26-/m1/s1
• InChIKey: MZSBNWFTOAFIGM-AREMUKBSSA-N
• XLogP: 6.26
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.94
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-chlorophenyl)-6,7-diethoxy-2-(3-fluoro-4-methylphenyl)-1,4-dihydroisoquinolin-3-one?

The IUPAC name of (1R)-1-(4-chlorophenyl)-6,7-diethoxy-2-(3-fluoro-4-methylphenyl)-1,4-dihydroisoquinolin-3-one (CID 92701858) is (1R)-1-(4-chlorophenyl)-6,7-diethoxy-2-(3-fluoro-4-methylphenyl)-1,4-dihydroisoquinolin-3-one.

What is the SMILES notation for (1R)-1-(4-chlorophenyl)-6,7-diethoxy-2-(3-fluoro-4-methylphenyl)-1,4-dihydroisoquinolin-3-one?

The canonical SMILES for (1R)-1-(4-chlorophenyl)-6,7-diethoxy-2-(3-fluoro-4-methylphenyl)-1,4-dihydroisoquinolin-3-one is CCOc1cc2c(cc1OCC)[C@@H](c1ccc(Cl)cc1)N(c1ccc(C)c(F)c1)C(=O)C2.

What is the InChIKey of (1R)-1-(4-chlorophenyl)-6,7-diethoxy-2-(3-fluoro-4-methylphenyl)-1,4-dihydroisoquinolin-3-one?

The InChIKey is MZSBNWFTOAFIGM-AREMUKBSSA-N. The full InChI is InChI=1S/C26H25ClFNO3/c1-4-31-23-12-18-13-25(30)29(20-11-6-16(3)22(28)14-20)26(17-7-9-19(27)10-8-17)21(18)15-24(23)32-5-2/h6-12,14-15,26H,4-5,13H2,1-3H3/t26-/m1/s1.

What are the key properties of (1R)-1-(4-chlorophenyl)-6,7-diethoxy-2-(3-fluoro-4-methylphenyl)-1,4-dihydroisoquinolin-3-one?

(1R)-1-(4-chlorophenyl)-6,7-diethoxy-2-(3-fluoro-4-methylphenyl)-1,4-dihydroisoquinolin-3-one has a molecular weight of 453.94 g/mol, XLogP of 6.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-(4-chlorophenyl)-6,7-diethoxy-2-(3-fluoro-4-methylphenyl)-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 92701858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).