[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] N-benzylsulfamate

C25H20FN3O5S — CID 91294767

IUPAC[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] N-benzylsulfamate
SMILESO=S(=O)(NCc1ccccc1)Oc1c2cccnc2c(O)c2c(O)n(Cc3ccc(F)cc3)cc12
InChIInChI=1S/C25H20FN3O5S/c26-18-10-8-17(9-11-18)14-29-15-20-21(25(29)31)23(30)22-19(7-4-12-27-22)24(20)34-35(32,33)28-13-16-5-2-1-3-6-16/h1-12,15,28,30-31H,13-14H2
InChIKeyJZTZJJOHGXMGJS-UHFFFAOYSA-N
MW493.52 g/mol
LogP4.20
Rot. Bonds7

About [7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] N-benzylsulfamate

[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] N-benzylsulfamate (PubChem CID 91294767) has the molecular formula C25H20FN3O5S and a molecular weight of 493.52 g/mol. Its IUPAC name is [7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] N-benzylsulfamate.

Molecular Properties

Compound Name[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] N-benzylsulfamate
PubChem CID91294767
Molecular FormulaC25H20FN3O5S
Molecular Weight493.52 g/mol
Exact Mass493.11
IUPAC Name[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] N-benzylsulfamate
SMILESO=S(=O)(NCc1ccccc1)Oc1c2cccnc2c(O)c2c(O)n(Cc3ccc(F)cc3)cc12
InChIInChI=1S/C25H20FN3O5S/c26-18-10-8-17(9-11-18)14-29-15-20-21(25(29)31)23(30)22-19(7-4-12-27-22)24(20)34-35(32,33)28-13-16-5-2-1-3-6-16/h1-12,15,28,30-31H,13-14H2
InChIKeyJZTZJJOHGXMGJS-UHFFFAOYSA-N
XLogP4.20
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

7-[(4-fluorophenyl)methyl]-5-methoxypyrrolo[3,4-g]quinoline-8,9-diol
CID 91489906
[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] 2-(1,3-dioxoisoindol-2-yl)ethanesulfonate
CID 91231165
[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] N-[2-[[[(2S)-3-oxopentan-2-yl]amino]-phenoxyphosphoryl]ethyl]sulfamate
CID 91504091
7-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-[methyl(pyridin-4-ylmethylsulfamoyl)amino]pyrrolo[3,4-g]quinoline
CID 91100083
[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-phenylmethanone
CID 90819307
N-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 91518317
N-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylpyridine-2-sulfonamide
CID 91064964
N-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-2-methylpropanamide
CID 90773025
N-(7-benzyl-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl)-N-methylmethanesulfonamide
CID 91310633
7-[(4-fluorophenyl)methyl]-5-(2-methoxy-3-pyridinyl)pyrrolo[3,4-g]quinoline-8,9-diol
CID 91558422
7-[(4-fluorophenyl)methyl]-5-[methyl-[methyl(pyridin-4-ylmethyl)sulfamoyl]amino]pyrrolo[3,4-g]quinoline-8,9-diol
CID 90940962
N-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-3-imidazol-1-yl-N-methylpropane-1-sulfonamide
CID 91388467

Frequently Asked Questions

What is the IUPAC name of [7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] N-benzylsulfamate?
The IUPAC name of [7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] N-benzylsulfamate (CID 91294767) is [7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] N-benzylsulfamate.
What is the SMILES notation for [7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] N-benzylsulfamate?
The canonical SMILES for [7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] N-benzylsulfamate is O=S(=O)(NCc1ccccc1)Oc1c2cccnc2c(O)c2c(O)n(Cc3ccc(F)cc3)cc12.
What is the InChIKey of [7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] N-benzylsulfamate?
The InChIKey is JZTZJJOHGXMGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O5S/c26-18-10-8-17(9-11-18)14-29-15-20-21(25(29)31)23(30)22-19(7-4-12-27-22)24(20)34-35(32,33)28-13-16-5-2-1-3-6-16/h1-12,15,28,30-31H,13-14H2.
What are the key properties of [7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] N-benzylsulfamate?
[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] N-benzylsulfamate has a molecular weight of 493.52 g/mol, XLogP of 4.20, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] N-benzylsulfamate is sourced from PubChem (CID 91294767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).