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

C19H16FN3O5S — CID 58652915

IUPAC[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N-methylsulfamate
SMILESCNS(=O)(=O)Oc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2
InChIInChI=1S/C19H16FN3O5S/c1-21-29(26,27)28-18-13-3-2-8-22-16(13)17(24)15-14(18)10-23(19(15)25)9-11-4-6-12(20)7-5-11/h2-8,21,24H,9-10H2,1H3
InChIKeySJSLBBGLUGGBEZ-UHFFFAOYSA-N
MW417.42 g/mol
LogP2.08
Rot. Bonds5

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

[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N-methylsulfamate (PubChem CID 58652915) has the molecular formula C19H16FN3O5S and a molecular weight of 417.42 g/mol. Its IUPAC name is [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N-methylsulfamate.

Molecular Properties

Compound Name[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N-methylsulfamate
PubChem CID58652915
Molecular FormulaC19H16FN3O5S
Molecular Weight417.42 g/mol
Exact Mass417.08
IUPAC Name[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N-methylsulfamate
SMILESCNS(=O)(=O)Oc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2
InChIInChI=1S/C19H16FN3O5S/c1-21-29(26,27)28-18-13-3-2-8-22-16(13)17(24)15-14(18)10-23(19(15)25)9-11-4-6-12(20)7-5-11/h2-8,21,24H,9-10H2,1H3
InChIKeySJSLBBGLUGGBEZ-UHFFFAOYSA-N
XLogP2.08
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

7-[(4-fluorophenyl)methyl]-5-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxy]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one
CID 142780121
7-[(4-fluorophenyl)methyl]-5,9-dihydroxy-6H-pyrrolo[3,4-g]quinolin-8-one
CID 136654920
[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-diethylcarbamate
CID 58929011
5-(2,6-difluorophenyl)-7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one
CID 10409865
7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-6H-pyrrolo[3,4-g]quinoxalin-8-one
CID 135410954
5-diethoxyphosphoryl-7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one
CID 58652595
7-[(4-fluorophenyl)methyl]-9-hydroxy-5-(3-phosphanylphenyl)-6H-pyrrolo[3,4-g]quinolin-8-one
CID 143149170
2-[4-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxycarbonyl]piperazin-1-yl]ethylphosphonic acid
CID 10415005
[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N-(2-oxoethyl)-N-(2-oxoethylcarbamoyl)carbamate
CID 89212640
5-fluoro-2-[[[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-methylsulfamoyl]-methylamino]methyl]-N-methylbenzamide
CID 24872678
[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylcarbamate;[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylcarbamate
CID 159961673
1-chloro-N-(cyclopropylmethyl)-N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide
CID 24872355

Frequently Asked Questions

What is the IUPAC name of [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N-methylsulfamate?
The IUPAC name of [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N-methylsulfamate (CID 58652915) is [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N-methylsulfamate.
What is the SMILES notation for [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N-methylsulfamate?
The canonical SMILES for [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N-methylsulfamate is CNS(=O)(=O)Oc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2.
What is the InChIKey of [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N-methylsulfamate?
The InChIKey is SJSLBBGLUGGBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O5S/c1-21-29(26,27)28-18-13-3-2-8-22-16(13)17(24)15-14(18)10-23(19(15)25)9-11-4-6-12(20)7-5-11/h2-8,21,24H,9-10H2,1H3.
What are the key properties of [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N-methylsulfamate?
[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N-methylsulfamate has a molecular weight of 417.42 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N-methylsulfamate is sourced from PubChem (CID 58652915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).