7-[(4-fluorophenyl)methyl]-5,9-dihydroxy-2H-pyrrolo[3,4-g][1,2,4]benzotriazin-8-one

C16H11FN4O3 — CID 136610854

IUPAC7-[(4-fluorophenyl)methyl]-5,9-dihydroxy-2H-pyrrolo[3,4-g][1,2,4]benzotriazin-8-one
SMILESO=c1c2c(O)c3n[nH]cnc3c(O)c2cn1Cc1ccc(F)cc1
InChIInChI=1S/C16H11FN4O3/c17-9-3-1-8(2-4-9)5-21-6-10-11(16(21)24)15(23)13-12(14(10)22)18-7-19-20-13/h1-4,6-7,22-23H,5H2,(H,18,19)
InChIKeyOBFUBSDGMFZSGW-UHFFFAOYSA-N
MW326.29 g/mol
LogP1.87
Rot. Bonds2

About 7-[(4-fluorophenyl)methyl]-5,9-dihydroxy-2H-pyrrolo[3,4-g][1,2,4]benzotriazin-8-one

7-[(4-fluorophenyl)methyl]-5,9-dihydroxy-2H-pyrrolo[3,4-g][1,2,4]benzotriazin-8-one (PubChem CID 136610854) has the molecular formula C16H11FN4O3 and a molecular weight of 326.29 g/mol. Its IUPAC name is 7-[(4-fluorophenyl)methyl]-5,9-dihydroxy-2H-pyrrolo[3,4-g][1,2,4]benzotriazin-8-one.

Molecular Properties

Compound Name7-[(4-fluorophenyl)methyl]-5,9-dihydroxy-2H-pyrrolo[3,4-g][1,2,4]benzotriazin-8-one
PubChem CID136610854
Molecular FormulaC16H11FN4O3
Molecular Weight326.29 g/mol
Exact Mass326.08
IUPAC Name7-[(4-fluorophenyl)methyl]-5,9-dihydroxy-2H-pyrrolo[3,4-g][1,2,4]benzotriazin-8-one
SMILESO=c1c2c(O)c3n[nH]cnc3c(O)c2cn1Cc1ccc(F)cc1
InChIInChI=1S/C16H11FN4O3/c17-9-3-1-8(2-4-9)5-21-6-10-11(16(21)24)15(23)13-12(14(10)22)18-7-19-20-13/h1-4,6-7,22-23H,5H2,(H,18,19)
InChIKeyOBFUBSDGMFZSGW-UHFFFAOYSA-N
XLogP1.87
TPSA104.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.29
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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] N-benzylsulfamate
CID 91294767
[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-phenylmethanone
CID 90819307
[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] 2-(1,3-dioxoisoindol-2-yl)ethanesulfonate
CID 91231165
N-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 91518317
7-[(4-fluorophenyl)methyl]-5-(2-methoxy-3-pyridinyl)pyrrolo[3,4-g]quinoline-8,9-diol
CID 91558422
N-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-2-methylpropanamide
CID 90773025
N-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylpyridine-2-sulfonamide
CID 91064964
5-bromo-6-[(4-fluorophenyl)methoxy]-3-[(4-fluorophenyl)methyl]pyrimidin-4-one
CID 21089612
7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxypyrrolo[3,4-g]quinoline-6,8-dione
CID 10450637
7-[(4-fluorophenyl)methyl]-5-[methyl-[methyl(pyridin-4-ylmethyl)sulfamoyl]amino]pyrrolo[3,4-g]quinoline-8,9-diol
CID 90940962
7-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-[methyl(pyridin-4-ylmethylsulfamoyl)amino]pyrrolo[3,4-g]quinoline
CID 91100083

Frequently Asked Questions

What is the IUPAC name of 7-[(4-fluorophenyl)methyl]-5,9-dihydroxy-2H-pyrrolo[3,4-g][1,2,4]benzotriazin-8-one?
The IUPAC name of 7-[(4-fluorophenyl)methyl]-5,9-dihydroxy-2H-pyrrolo[3,4-g][1,2,4]benzotriazin-8-one (CID 136610854) is 7-[(4-fluorophenyl)methyl]-5,9-dihydroxy-2H-pyrrolo[3,4-g][1,2,4]benzotriazin-8-one.
What is the SMILES notation for 7-[(4-fluorophenyl)methyl]-5,9-dihydroxy-2H-pyrrolo[3,4-g][1,2,4]benzotriazin-8-one?
The canonical SMILES for 7-[(4-fluorophenyl)methyl]-5,9-dihydroxy-2H-pyrrolo[3,4-g][1,2,4]benzotriazin-8-one is O=c1c2c(O)c3n[nH]cnc3c(O)c2cn1Cc1ccc(F)cc1.
What is the InChIKey of 7-[(4-fluorophenyl)methyl]-5,9-dihydroxy-2H-pyrrolo[3,4-g][1,2,4]benzotriazin-8-one?
The InChIKey is OBFUBSDGMFZSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN4O3/c17-9-3-1-8(2-4-9)5-21-6-10-11(16(21)24)15(23)13-12(14(10)22)18-7-19-20-13/h1-4,6-7,22-23H,5H2,(H,18,19).
What are the key properties of 7-[(4-fluorophenyl)methyl]-5,9-dihydroxy-2H-pyrrolo[3,4-g][1,2,4]benzotriazin-8-one?
7-[(4-fluorophenyl)methyl]-5,9-dihydroxy-2H-pyrrolo[3,4-g][1,2,4]benzotriazin-8-one has a molecular weight of 326.29 g/mol, XLogP of 1.87, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-fluorophenyl)methyl]-5,9-dihydroxy-2H-pyrrolo[3,4-g][1,2,4]benzotriazin-8-one is sourced from PubChem (CID 136610854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).