methyl 5-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate

C23H22FN3O5 — CID 59696420

IUPACmethyl 5-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate
SMILESCOC(=O)c1cc(C(=O)NCC(=O)N(C)C)c2cc(Cc3ccc(F)cc3)cnc2c1O
InChIInChI=1S/C23H22FN3O5/c1-27(2)19(28)12-26-22(30)17-10-18(23(31)32-3)21(29)20-16(17)9-14(11-25-20)8-13-4-6-15(24)7-5-13/h4-7,9-11,29H,8,12H2,1-3H3,(H,26,30)
InChIKeyWWCDGYYTRFJXRM-UHFFFAOYSA-N
MW439.44 g/mol
LogP2.27
Rot. Bonds6

About methyl 5-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate

methyl 5-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate (PubChem CID 59696420) has the molecular formula C23H22FN3O5 and a molecular weight of 439.44 g/mol. Its IUPAC name is methyl 5-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate
PubChem CID59696420
Molecular FormulaC23H22FN3O5
Molecular Weight439.44 g/mol
Exact Mass439.15
IUPAC Namemethyl 5-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate
SMILESCOC(=O)c1cc(C(=O)NCC(=O)N(C)C)c2cc(Cc3ccc(F)cc3)cnc2c1O
InChIInChI=1S/C23H22FN3O5/c1-27(2)19(28)12-26-22(30)17-10-18(23(31)32-3)21(29)20-16(17)9-14(11-25-20)8-13-4-6-15(24)7-5-13/h4-7,9-11,29H,8,12H2,1-3H3,(H,26,30)
InChIKeyWWCDGYYTRFJXRM-UHFFFAOYSA-N
XLogP2.27
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 5-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate with MolForge

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Related Compounds

methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(methylaminocarbamoyl)quinoline-7-carboxylate
CID 68822421
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-hydroxypropylcarbamoyl)quinoline-7-carboxylate
CID 59696263
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[[methyl(methylcarbamoyl)amino]carbamoyl]quinoline-7-carboxylate
CID 68857767
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methoxy-2-oxoacetyl)quinoline-7-carboxylate
CID 68820578
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[2-(2-hydroxyethoxy)ethylcarbamoyl]quinoline-7-carboxylate
CID 68819898
methyl 5-[[(2S,3S)-1-(dimethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate
CID 68822148
methyl 5-[[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate
CID 69198130
methyl 3-[(4-fluorophenyl)methyl]-5-[(furan-2-carbonylamino)carbamoyl]-8-hydroxyquinoline-7-carboxylate
CID 68819922
methyl 5-(ethylcarbamoylamino)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate
CID 91534837
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(methanesulfonamido)quinoline-7-carboxylate
CID 68821465
3-[(4-fluorophenyl)methyl]-8-hydroxy-7-(2-methoxyethoxycarbonyl)quinoline-5-carboxylic acid
CID 68820294
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(2-methoxyacetyl)amino]quinoline-7-carboxylate
CID 59696459

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate?
The IUPAC name of methyl 5-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate (CID 59696420) is methyl 5-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate.
What is the SMILES notation for methyl 5-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate?
The canonical SMILES for methyl 5-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate is COC(=O)c1cc(C(=O)NCC(=O)N(C)C)c2cc(Cc3ccc(F)cc3)cnc2c1O.
What is the InChIKey of methyl 5-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate?
The InChIKey is WWCDGYYTRFJXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O5/c1-27(2)19(28)12-26-22(30)17-10-18(23(31)32-3)21(29)20-16(17)9-14(11-25-20)8-13-4-6-15(24)7-5-13/h4-7,9-11,29H,8,12H2,1-3H3,(H,26,30).
What are the key properties of methyl 5-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate?
methyl 5-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate has a molecular weight of 439.44 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate is sourced from PubChem (CID 59696420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).