[11-(3-fluorophenyl)sulfonyloxy-2,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl] acetate

C27H26FNO7S — CID 145042594

About [11-(3-fluorophenyl)sulfonyloxy-2,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl] acetate

[11-(3-fluorophenyl)sulfonyloxy-2,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl] acetate (PubChem CID 145042594) has the molecular formula C27H26FNO7S and a molecular weight of 527.57 g/mol. Its IUPAC name is [11-(3-fluorophenyl)sulfonyloxy-2,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl] acetate.

Molecular Properties

• Compound Name: [11-(3-fluorophenyl)sulfonyloxy-2,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl] acetate
• PubChem CID: 145042594
• Molecular Formula: C27H26FNO7S
• Molecular Weight: 527.57 g/mol
• Exact Mass: 527.14
• IUPAC Name: [11-(3-fluorophenyl)sulfonyloxy-2,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl] acetate
• SMILES: COc1cc2c(cc1OC(C)=O)CCN1Cc3cc(OC)c(OS(=O)(=O)c4cccc(F)c4)cc3CC21
• InChI: InChI=1S/C27H26FNO7S/c1-16(30)35-26-10-17-7-8-29-15-19-12-24(33-2)27(36-37(31,32)21-6-4-5-20(28)13-21)11-18(19)9-23(29)22(17)14-25(26)34-3/h4-6,10-14,23H,7-9,15H2,1-3H3
• InChIKey: RYVKRJNJMXIKQG-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 91.37 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.57
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [11-(3-fluorophenyl)sulfonyloxy-2,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl] acetate?

The IUPAC name of [11-(3-fluorophenyl)sulfonyloxy-2,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl] acetate (CID 145042594) is [11-(3-fluorophenyl)sulfonyloxy-2,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl] acetate.

What is the SMILES notation for [11-(3-fluorophenyl)sulfonyloxy-2,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl] acetate?

The canonical SMILES for [11-(3-fluorophenyl)sulfonyloxy-2,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl] acetate is COc1cc2c(cc1OC(C)=O)CCN1Cc3cc(OC)c(OS(=O)(=O)c4cccc(F)c4)cc3CC21.

What is the InChIKey of [11-(3-fluorophenyl)sulfonyloxy-2,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl] acetate?

The InChIKey is RYVKRJNJMXIKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FNO7S/c1-16(30)35-26-10-17-7-8-29-15-19-12-24(33-2)27(36-37(31,32)21-6-4-5-20(28)13-21)11-18(19)9-23(29)22(17)14-25(26)34-3/h4-6,10-14,23H,7-9,15H2,1-3H3.

What are the key properties of [11-(3-fluorophenyl)sulfonyloxy-2,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl] acetate?

[11-(3-fluorophenyl)sulfonyloxy-2,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl] acetate has a molecular weight of 527.57 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [11-(3-fluorophenyl)sulfonyloxy-2,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl] acetate is sourced from PubChem (CID 145042594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).