[7-[(4-fluorophenyl)methyl]-9-hydroxy-6-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylsulfamate

C21H20FN3O5S — CID 10343470

IUPAC[7-[(4-fluorophenyl)methyl]-9-hydroxy-6-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylsulfamate
SMILESCC1c2c(c(O)c3ncccc3c2OS(=O)(=O)N(C)C)C(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C21H20FN3O5S/c1-12-16-17(21(27)25(12)11-13-6-8-14(22)9-7-13)19(26)18-15(5-4-10-23-18)20(16)30-31(28,29)24(2)3/h4-10,12,26H,11H2,1-3H3
InChIKeyICBVLBQDAJSTNX-UHFFFAOYSA-N
MW445.47 g/mol
LogP2.98
Rot. Bonds5

About [7-[(4-fluorophenyl)methyl]-9-hydroxy-6-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylsulfamate

[7-[(4-fluorophenyl)methyl]-9-hydroxy-6-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylsulfamate (PubChem CID 10343470) has the molecular formula C21H20FN3O5S and a molecular weight of 445.47 g/mol. Its IUPAC name is [7-[(4-fluorophenyl)methyl]-9-hydroxy-6-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylsulfamate.

Molecular Properties

Compound Name[7-[(4-fluorophenyl)methyl]-9-hydroxy-6-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylsulfamate
PubChem CID10343470
Molecular FormulaC21H20FN3O5S
Molecular Weight445.47 g/mol
Exact Mass445.11
IUPAC Name[7-[(4-fluorophenyl)methyl]-9-hydroxy-6-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylsulfamate
SMILESCC1c2c(c(O)c3ncccc3c2OS(=O)(=O)N(C)C)C(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C21H20FN3O5S/c1-12-16-17(21(27)25(12)11-13-6-8-14(22)9-7-13)19(26)18-15(5-4-10-23-18)20(16)30-31(28,29)24(2)3/h4-10,12,26H,11H2,1-3H3
InChIKeyICBVLBQDAJSTNX-UHFFFAOYSA-N
XLogP2.98
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [7-[(4-fluorophenyl)methyl]-9-hydroxy-6-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylsulfamate?
The IUPAC name of [7-[(4-fluorophenyl)methyl]-9-hydroxy-6-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylsulfamate (CID 10343470) is [7-[(4-fluorophenyl)methyl]-9-hydroxy-6-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylsulfamate.
What is the SMILES notation for [7-[(4-fluorophenyl)methyl]-9-hydroxy-6-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylsulfamate?
The canonical SMILES for [7-[(4-fluorophenyl)methyl]-9-hydroxy-6-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylsulfamate is CC1c2c(c(O)c3ncccc3c2OS(=O)(=O)N(C)C)C(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of [7-[(4-fluorophenyl)methyl]-9-hydroxy-6-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylsulfamate?
The InChIKey is ICBVLBQDAJSTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O5S/c1-12-16-17(21(27)25(12)11-13-6-8-14(22)9-7-13)19(26)18-15(5-4-10-23-18)20(16)30-31(28,29)24(2)3/h4-10,12,26H,11H2,1-3H3.
What are the key properties of [7-[(4-fluorophenyl)methyl]-9-hydroxy-6-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylsulfamate?
[7-[(4-fluorophenyl)methyl]-9-hydroxy-6-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylsulfamate has a molecular weight of 445.47 g/mol, XLogP of 2.98, 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-6-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylsulfamate is sourced from PubChem (CID 10343470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).