[7-[(4-fluorophenyl)methyl]-8-hydroxy-6-methyl-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylsulfamate

C30H40FN3O5SSi — CID 91440869

About [7-[(4-fluorophenyl)methyl]-8-hydroxy-6-methyl-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylsulfamate

[7-[(4-fluorophenyl)methyl]-8-hydroxy-6-methyl-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylsulfamate (PubChem CID 91440869) has the molecular formula C30H40FN3O5SSi and a molecular weight of 601.82 g/mol. Its IUPAC name is [7-[(4-fluorophenyl)methyl]-8-hydroxy-6-methyl-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylsulfamate.

Molecular Properties

• Compound Name: [7-[(4-fluorophenyl)methyl]-8-hydroxy-6-methyl-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylsulfamate
• PubChem CID: 91440869
• Molecular Formula: C30H40FN3O5SSi
• Molecular Weight: 601.82 g/mol
• Exact Mass: 601.24
• IUPAC Name: [7-[(4-fluorophenyl)methyl]-8-hydroxy-6-methyl-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylsulfamate
• SMILES: Cc1c2c(OS(=O)(=O)N(C)C)c3cccnc3c(O[Si](C(C)C)(C(C)C)C(C)C)c2c(O)n1Cc1ccc(F)cc1
• InChI: InChI=1S/C30H40FN3O5SSi/c1-18(2)41(19(3)4,20(5)6)39-29-26-25(21(7)34(30(26)35)17-22-12-14-23(31)15-13-22)28(38-40(36,37)33(8)9)24-11-10-16-32-27(24)29/h10-16,18-20,35H,17H2,1-9H3
• InChIKey: GXIYGOVFLRTTKP-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 93.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.82
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-[(4-fluorophenyl)methyl]-8-hydroxy-6-methyl-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylsulfamate?

The IUPAC name of [7-[(4-fluorophenyl)methyl]-8-hydroxy-6-methyl-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylsulfamate (CID 91440869) is [7-[(4-fluorophenyl)methyl]-8-hydroxy-6-methyl-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylsulfamate.

What is the SMILES notation for [7-[(4-fluorophenyl)methyl]-8-hydroxy-6-methyl-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylsulfamate?

The canonical SMILES for [7-[(4-fluorophenyl)methyl]-8-hydroxy-6-methyl-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylsulfamate is Cc1c2c(OS(=O)(=O)N(C)C)c3cccnc3c(O[Si](C(C)C)(C(C)C)C(C)C)c2c(O)n1Cc1ccc(F)cc1.

What is the InChIKey of [7-[(4-fluorophenyl)methyl]-8-hydroxy-6-methyl-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylsulfamate?

The InChIKey is GXIYGOVFLRTTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40FN3O5SSi/c1-18(2)41(19(3)4,20(5)6)39-29-26-25(21(7)34(30(26)35)17-22-12-14-23(31)15-13-22)28(38-40(36,37)33(8)9)24-11-10-16-32-27(24)29/h10-16,18-20,35H,17H2,1-9H3.

What are the key properties of [7-[(4-fluorophenyl)methyl]-8-hydroxy-6-methyl-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylsulfamate?

[7-[(4-fluorophenyl)methyl]-8-hydroxy-6-methyl-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylsulfamate has a molecular weight of 601.82 g/mol, XLogP of 7.13, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[(4-fluorophenyl)methyl]-8-hydroxy-6-methyl-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylsulfamate is sourced from PubChem (CID 91440869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).