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

C27H28FNO3 — CID 92701849

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

(1S)-6,7-diethoxy-2-(3-fluoro-4-methylphenyl)-1-(3-methylphenyl)-1,4-dihydroisoquinolin-3-one (PubChem CID 92701849) has the molecular formula C27H28FNO3 and a molecular weight of 433.52 g/mol. Its IUPAC name is (1S)-6,7-diethoxy-2-(3-fluoro-4-methylphenyl)-1-(3-methylphenyl)-1,4-dihydroisoquinolin-3-one.

Molecular Properties

• Compound Name: (1S)-6,7-diethoxy-2-(3-fluoro-4-methylphenyl)-1-(3-methylphenyl)-1,4-dihydroisoquinolin-3-one
• PubChem CID: 92701849
• Molecular Formula: C27H28FNO3
• Molecular Weight: 433.52 g/mol
• Exact Mass: 433.21
• IUPAC Name: (1S)-6,7-diethoxy-2-(3-fluoro-4-methylphenyl)-1-(3-methylphenyl)-1,4-dihydroisoquinolin-3-one
• SMILES: CCOc1cc2c(cc1OCC)[C@H](c1cccc(C)c1)N(c1ccc(C)c(F)c1)C(=O)C2
• InChI: InChI=1S/C27H28FNO3/c1-5-31-24-13-20-14-26(30)29(21-11-10-18(4)23(28)15-21)27(19-9-7-8-17(3)12-19)22(20)16-25(24)32-6-2/h7-13,15-16,27H,5-6,14H2,1-4H3/t27-/m0/s1
• InChIKey: OYSHGBGAKPLBCJ-MHZLTWQESA-N
• XLogP: 5.92
• 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	433.52
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (1S)-6,7-diethoxy-2-(3-fluoro-4-methylphenyl)-1-(3-methylphenyl)-1,4-dihydroisoquinolin-3-one (CID 92701849) is (1S)-6,7-diethoxy-2-(3-fluoro-4-methylphenyl)-1-(3-methylphenyl)-1,4-dihydroisoquinolin-3-one.

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

The canonical SMILES for (1S)-6,7-diethoxy-2-(3-fluoro-4-methylphenyl)-1-(3-methylphenyl)-1,4-dihydroisoquinolin-3-one is CCOc1cc2c(cc1OCC)[C@H](c1cccc(C)c1)N(c1ccc(C)c(F)c1)C(=O)C2.

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

The InChIKey is OYSHGBGAKPLBCJ-MHZLTWQESA-N. The full InChI is InChI=1S/C27H28FNO3/c1-5-31-24-13-20-14-26(30)29(21-11-10-18(4)23(28)15-21)27(19-9-7-8-17(3)12-19)22(20)16-25(24)32-6-2/h7-13,15-16,27H,5-6,14H2,1-4H3/t27-/m0/s1.

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

(1S)-6,7-diethoxy-2-(3-fluoro-4-methylphenyl)-1-(3-methylphenyl)-1,4-dihydroisoquinolin-3-one has a molecular weight of 433.52 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-6,7-diethoxy-2-(3-fluoro-4-methylphenyl)-1-(3-methylphenyl)-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 92701849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).