1-(4-fluoro-2-methoxyphenyl)-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)propan-2-one

C22H24FNO5 — CID 59565114

About 1-(4-fluoro-2-methoxyphenyl)-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)propan-2-one

1-(4-fluoro-2-methoxyphenyl)-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)propan-2-one (PubChem CID 59565114) has the molecular formula C22H24FNO5 and a molecular weight of 401.43 g/mol. Its IUPAC name is 1-(4-fluoro-2-methoxyphenyl)-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)propan-2-one.

Molecular Properties

• Compound Name: 1-(4-fluoro-2-methoxyphenyl)-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)propan-2-one
• PubChem CID: 59565114
• Molecular Formula: C22H24FNO5
• Molecular Weight: 401.43 g/mol
• Exact Mass: 401.16
• IUPAC Name: 1-(4-fluoro-2-methoxyphenyl)-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)propan-2-one
• SMILES: COc1cc(F)ccc1CC(=O)CC1c2c(cc3c(c2OC)OCO3)CCN1C
• InChI: InChI=1S/C22H24FNO5/c1-24-7-6-14-9-19-21(29-12-28-19)22(27-3)20(14)17(24)11-16(25)8-13-4-5-15(23)10-18(13)26-2/h4-5,9-10,17H,6-8,11-12H2,1-3H3
• InChIKey: SYGIBJLFXSCSGK-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 57.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.43
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-methoxyphenyl)-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)propan-2-one?

The IUPAC name of 1-(4-fluoro-2-methoxyphenyl)-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)propan-2-one (CID 59565114) is 1-(4-fluoro-2-methoxyphenyl)-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)propan-2-one.

What is the SMILES notation for 1-(4-fluoro-2-methoxyphenyl)-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)propan-2-one?

The canonical SMILES for 1-(4-fluoro-2-methoxyphenyl)-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)propan-2-one is COc1cc(F)ccc1CC(=O)CC1c2c(cc3c(c2OC)OCO3)CCN1C.

What is the InChIKey of 1-(4-fluoro-2-methoxyphenyl)-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)propan-2-one?

The InChIKey is SYGIBJLFXSCSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO5/c1-24-7-6-14-9-19-21(29-12-28-19)22(27-3)20(14)17(24)11-16(25)8-13-4-5-15(23)10-18(13)26-2/h4-5,9-10,17H,6-8,11-12H2,1-3H3.

What are the key properties of 1-(4-fluoro-2-methoxyphenyl)-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)propan-2-one?

1-(4-fluoro-2-methoxyphenyl)-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)propan-2-one has a molecular weight of 401.43 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluoro-2-methoxyphenyl)-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)propan-2-one is sourced from PubChem (CID 59565114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).