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

C25H17FN2O3 — CID 90819307

IUPAC[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1c2cccnc2c(O)c2c(O)n(Cc3ccc(F)cc3)cc12
InChIInChI=1S/C25H17FN2O3/c26-17-10-8-15(9-11-17)13-28-14-19-20(23(29)16-5-2-1-3-6-16)18-7-4-12-27-22(18)24(30)21(19)25(28)31/h1-12,14,30-31H,13H2
InChIKeyUIMAXELZAGNMGJ-UHFFFAOYSA-N
MW412.42 g/mol
LogP5.02
Rot. Bonds4

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

[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-phenylmethanone (PubChem CID 90819307) has the molecular formula C25H17FN2O3 and a molecular weight of 412.42 g/mol. Its IUPAC name is [7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-phenylmethanone
PubChem CID90819307
Molecular FormulaC25H17FN2O3
Molecular Weight412.42 g/mol
Exact Mass412.12
IUPAC Name[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1c2cccnc2c(O)c2c(O)n(Cc3ccc(F)cc3)cc12
InChIInChI=1S/C25H17FN2O3/c26-17-10-8-15(9-11-17)13-28-14-19-20(23(29)16-5-2-1-3-6-16)18-7-4-12-27-22(18)24(30)21(19)25(28)31/h1-12,14,30-31H,13H2
InChIKeyUIMAXELZAGNMGJ-UHFFFAOYSA-N
XLogP5.02
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.42
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-dihydroxy-N-(1-pyridin-3-ylethyl)pyrrolo[3,4-g]quinoline-5-carboxamide
CID 90919199
N-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-2-methylpropanamide
CID 90773025
[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] N-benzylsulfamate
CID 91294767
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
7-[(4-fluorophenyl)methyl]-5-(2-methoxy-3-pyridinyl)pyrrolo[3,4-g]quinoline-8,9-diol
CID 91558422
[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-dihydroxy-5-[methyl(pyridin-4-ylmethylsulfamoyl)amino]pyrrolo[3,4-g]quinoline
CID 91100083
7-[(4-fluorophenyl)methyl]-5-[methyl-[methyl(pyridin-4-ylmethyl)sulfamoyl]amino]pyrrolo[3,4-g]quinoline-8,9-diol
CID 90940962
N-(7-benzyl-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl)-N-methylmethanesulfonamide
CID 91310633
9-(2,2-diphenylethyl)-7-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)pyrrolo[3,4-g]quinolin-8-ol
CID 91047653

Frequently Asked Questions

What is the IUPAC name of [7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-phenylmethanone?
The IUPAC name of [7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-phenylmethanone (CID 90819307) is [7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-phenylmethanone.
What is the SMILES notation for [7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-phenylmethanone?
The canonical SMILES for [7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-phenylmethanone is O=C(c1ccccc1)c1c2cccnc2c(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]-phenylmethanone?
The InChIKey is UIMAXELZAGNMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17FN2O3/c26-17-10-8-15(9-11-17)13-28-14-19-20(23(29)16-5-2-1-3-6-16)18-7-4-12-27-22(18)24(30)21(19)25(28)31/h1-12,14,30-31H,13H2.
What are the key properties of [7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-phenylmethanone?
[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-phenylmethanone has a molecular weight of 412.42 g/mol, XLogP of 5.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 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]-phenylmethanone is sourced from PubChem (CID 90819307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).