6-[(dimethylamino)methyl]-3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-oxoethyl)quinoline-7-carbaldehyde

C22H21FN2O3 — CID 143584176

IUPAC6-[(dimethylamino)methyl]-3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-oxoethyl)quinoline-7-carbaldehyde
SMILESCN(C)Cc1c(C=O)c(O)c2ncc(Cc3ccc(F)cc3)cc2c1CC=O
InChIInChI=1S/C22H21FN2O3/c1-25(2)12-19-17(7-8-26)18-10-15(9-14-3-5-16(23)6-4-14)11-24-21(18)22(28)20(19)13-27/h3-6,8,10-11,13,28H,7,9,12H2,1-2H3
InChIKeyGJWYVERBKICHKY-UHFFFAOYSA-N
MW380.42 g/mol
LogP3.29
Rot. Bonds7

About 6-[(dimethylamino)methyl]-3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-oxoethyl)quinoline-7-carbaldehyde

6-[(dimethylamino)methyl]-3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-oxoethyl)quinoline-7-carbaldehyde (PubChem CID 143584176) has the molecular formula C22H21FN2O3 and a molecular weight of 380.42 g/mol. Its IUPAC name is 6-[(dimethylamino)methyl]-3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-oxoethyl)quinoline-7-carbaldehyde.

Molecular Properties

Compound Name6-[(dimethylamino)methyl]-3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-oxoethyl)quinoline-7-carbaldehyde
PubChem CID143584176
Molecular FormulaC22H21FN2O3
Molecular Weight380.42 g/mol
Exact Mass380.15
IUPAC Name6-[(dimethylamino)methyl]-3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-oxoethyl)quinoline-7-carbaldehyde
SMILESCN(C)Cc1c(C=O)c(O)c2ncc(Cc3ccc(F)cc3)cc2c1CC=O
InChIInChI=1S/C22H21FN2O3/c1-25(2)12-19-17(7-8-26)18-10-15(9-14-3-5-16(23)6-4-14)11-24-21(18)22(28)20(19)13-27/h3-6,8,10-11,13,28H,7,9,12H2,1-2H3
InChIKeyGJWYVERBKICHKY-UHFFFAOYSA-N
XLogP3.29
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-acetyl-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carbaldehyde
CID 89187490
5,7-dibromo-3-[(4-fluorophenyl)methyl]quinolin-8-ol
CID 58763099
3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-5,7-dicarboxamide
CID 59696515
N-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylsulfonylpyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 90873877
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[[methyl(methylcarbamoyl)amino]carbamoyl]quinoline-7-carboxylate
CID 68857767
3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[4-(hydroxymethyl)phenyl]-N',N'-dimethyl-1,6-naphthyridine-7-carbohydrazide
CID 59696395
5-(dimethylamino)-3-[(4-fluorophenyl)methyl]-9-hydroxy-6,7-dihydropyrrolo[3,4-g]quinolin-8-one
CID 143584250
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-oxoethylcarbamoylamino)-1,6-naphthyridine-7-carboxylate
CID 89278671
N-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-(2-hydroxyethyl)pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 90872409
3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methyl-5-[methyl(methylsulfamoyl)amino]pyrrolo[3,4-g]quinoline
CID 91459586
methyl 5-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate
CID 59696420
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(methanesulfonamido)quinoline-7-carboxylate
CID 68821465

Frequently Asked Questions

What is the IUPAC name of 6-[(dimethylamino)methyl]-3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-oxoethyl)quinoline-7-carbaldehyde?
The IUPAC name of 6-[(dimethylamino)methyl]-3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-oxoethyl)quinoline-7-carbaldehyde (CID 143584176) is 6-[(dimethylamino)methyl]-3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-oxoethyl)quinoline-7-carbaldehyde.
What is the SMILES notation for 6-[(dimethylamino)methyl]-3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-oxoethyl)quinoline-7-carbaldehyde?
The canonical SMILES for 6-[(dimethylamino)methyl]-3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-oxoethyl)quinoline-7-carbaldehyde is CN(C)Cc1c(C=O)c(O)c2ncc(Cc3ccc(F)cc3)cc2c1CC=O.
What is the InChIKey of 6-[(dimethylamino)methyl]-3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-oxoethyl)quinoline-7-carbaldehyde?
The InChIKey is GJWYVERBKICHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O3/c1-25(2)12-19-17(7-8-26)18-10-15(9-14-3-5-16(23)6-4-14)11-24-21(18)22(28)20(19)13-27/h3-6,8,10-11,13,28H,7,9,12H2,1-2H3.
What are the key properties of 6-[(dimethylamino)methyl]-3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-oxoethyl)quinoline-7-carbaldehyde?
6-[(dimethylamino)methyl]-3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-oxoethyl)quinoline-7-carbaldehyde has a molecular weight of 380.42 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(dimethylamino)methyl]-3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-oxoethyl)quinoline-7-carbaldehyde is sourced from PubChem (CID 143584176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).