[7'-[(4-fluorophenyl)methyl]-9'-hydroxy-8'-oxospiro[cyclopropane-1,6'-pyrrolo[3,4-g]quinoline]-5'-yl] N,N-dimethylsulfamate

C22H20FN3O5S — CID 10456802

About [7'-[(4-fluorophenyl)methyl]-9'-hydroxy-8'-oxospiro[cyclopropane-1,6'-pyrrolo[3,4-g]quinoline]-5'-yl] N,N-dimethylsulfamate

[7'-[(4-fluorophenyl)methyl]-9'-hydroxy-8'-oxospiro[cyclopropane-1,6'-pyrrolo[3,4-g]quinoline]-5'-yl] N,N-dimethylsulfamate (PubChem CID 10456802) has the molecular formula C22H20FN3O5S and a molecular weight of 457.48 g/mol. Its IUPAC name is [7'-[(4-fluorophenyl)methyl]-9'-hydroxy-8'-oxospiro[cyclopropane-1,6'-pyrrolo[3,4-g]quinoline]-5'-yl] N,N-dimethylsulfamate.

Molecular Properties

• Compound Name: [7'-[(4-fluorophenyl)methyl]-9'-hydroxy-8'-oxospiro[cyclopropane-1,6'-pyrrolo[3,4-g]quinoline]-5'-yl] N,N-dimethylsulfamate
• PubChem CID: 10456802
• Molecular Formula: C22H20FN3O5S
• Molecular Weight: 457.48 g/mol
• Exact Mass: 457.11
• IUPAC Name: [7'-[(4-fluorophenyl)methyl]-9'-hydroxy-8'-oxospiro[cyclopropane-1,6'-pyrrolo[3,4-g]quinoline]-5'-yl] N,N-dimethylsulfamate
• SMILES: CN(C)S(=O)(=O)Oc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C21CC1
• InChI: InChI=1S/C22H20FN3O5S/c1-25(2)32(29,30)31-20-15-4-3-11-24-18(15)19(27)16-17(20)22(9-10-22)26(21(16)28)12-13-5-7-14(23)8-6-13/h3-8,11,27H,9-10,12H2,1-2H3
• InChIKey: UYXRWKBJDQYPRT-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 100.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.48
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [7'-[(4-fluorophenyl)methyl]-9'-hydroxy-8'-oxospiro[cyclopropane-1,6'-pyrrolo[3,4-g]quinoline]-5'-yl] N,N-dimethylsulfamate?

The IUPAC name of [7'-[(4-fluorophenyl)methyl]-9'-hydroxy-8'-oxospiro[cyclopropane-1,6'-pyrrolo[3,4-g]quinoline]-5'-yl] N,N-dimethylsulfamate (CID 10456802) is [7'-[(4-fluorophenyl)methyl]-9'-hydroxy-8'-oxospiro[cyclopropane-1,6'-pyrrolo[3,4-g]quinoline]-5'-yl] N,N-dimethylsulfamate.

What is the SMILES notation for [7'-[(4-fluorophenyl)methyl]-9'-hydroxy-8'-oxospiro[cyclopropane-1,6'-pyrrolo[3,4-g]quinoline]-5'-yl] N,N-dimethylsulfamate?

The canonical SMILES for [7'-[(4-fluorophenyl)methyl]-9'-hydroxy-8'-oxospiro[cyclopropane-1,6'-pyrrolo[3,4-g]quinoline]-5'-yl] N,N-dimethylsulfamate is CN(C)S(=O)(=O)Oc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C21CC1.

What is the InChIKey of [7'-[(4-fluorophenyl)methyl]-9'-hydroxy-8'-oxospiro[cyclopropane-1,6'-pyrrolo[3,4-g]quinoline]-5'-yl] N,N-dimethylsulfamate?

The InChIKey is UYXRWKBJDQYPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O5S/c1-25(2)32(29,30)31-20-15-4-3-11-24-18(15)19(27)16-17(20)22(9-10-22)26(21(16)28)12-13-5-7-14(23)8-6-13/h3-8,11,27H,9-10,12H2,1-2H3.

What are the key properties of [7'-[(4-fluorophenyl)methyl]-9'-hydroxy-8'-oxospiro[cyclopropane-1,6'-pyrrolo[3,4-g]quinoline]-5'-yl] N,N-dimethylsulfamate?

[7'-[(4-fluorophenyl)methyl]-9'-hydroxy-8'-oxospiro[cyclopropane-1,6'-pyrrolo[3,4-g]quinoline]-5'-yl] N,N-dimethylsulfamate has a molecular weight of 457.48 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [7'-[(4-fluorophenyl)methyl]-9'-hydroxy-8'-oxospiro[cyclopropane-1,6'-pyrrolo[3,4-g]quinoline]-5'-yl] N,N-dimethylsulfamate is sourced from PubChem (CID 10456802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).