methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(pyrimidin-4-ylcarbamoyl)quinoline-7-carboxylate

C23H17FN4O4 — CID 68820175

IUPACmethyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(pyrimidin-4-ylcarbamoyl)quinoline-7-carboxylate
SMILESCOC(=O)c1cc(C(=O)Nc2ccncn2)c2cc(Cc3ccc(F)cc3)cnc2c1O
InChIInChI=1S/C23H17FN4O4/c1-32-23(31)18-10-17(22(30)28-19-6-7-25-12-27-19)16-9-14(11-26-20(16)21(18)29)8-13-2-4-15(24)5-3-13/h2-7,9-12,29H,8H2,1H3,(H,25,27,28,30)
InChIKeyXNUWRSUHRZUAAX-UHFFFAOYSA-N
MW432.41 g/mol
LogP3.50
Rot. Bonds5

About methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(pyrimidin-4-ylcarbamoyl)quinoline-7-carboxylate

methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(pyrimidin-4-ylcarbamoyl)quinoline-7-carboxylate (PubChem CID 68820175) has the molecular formula C23H17FN4O4 and a molecular weight of 432.41 g/mol. Its IUPAC name is methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(pyrimidin-4-ylcarbamoyl)quinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(pyrimidin-4-ylcarbamoyl)quinoline-7-carboxylate
PubChem CID68820175
Molecular FormulaC23H17FN4O4
Molecular Weight432.41 g/mol
Exact Mass432.12
IUPAC Namemethyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(pyrimidin-4-ylcarbamoyl)quinoline-7-carboxylate
SMILESCOC(=O)c1cc(C(=O)Nc2ccncn2)c2cc(Cc3ccc(F)cc3)cnc2c1O
InChIInChI=1S/C23H17FN4O4/c1-32-23(31)18-10-17(22(30)28-19-6-7-25-12-27-19)16-9-14(11-26-20(16)21(18)29)8-13-2-4-15(24)5-3-13/h2-7,9-12,29H,8H2,1H3,(H,25,27,28,30)
InChIKeyXNUWRSUHRZUAAX-UHFFFAOYSA-N
XLogP3.50
TPSA114.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(pyrimidin-4-ylcarbamoyl)quinoline-7-carboxylate?
The IUPAC name of methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(pyrimidin-4-ylcarbamoyl)quinoline-7-carboxylate (CID 68820175) is methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(pyrimidin-4-ylcarbamoyl)quinoline-7-carboxylate.
What is the SMILES notation for methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(pyrimidin-4-ylcarbamoyl)quinoline-7-carboxylate?
The canonical SMILES for methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(pyrimidin-4-ylcarbamoyl)quinoline-7-carboxylate is COC(=O)c1cc(C(=O)Nc2ccncn2)c2cc(Cc3ccc(F)cc3)cnc2c1O.
What is the InChIKey of methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(pyrimidin-4-ylcarbamoyl)quinoline-7-carboxylate?
The InChIKey is XNUWRSUHRZUAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4O4/c1-32-23(31)18-10-17(22(30)28-19-6-7-25-12-27-19)16-9-14(11-26-20(16)21(18)29)8-13-2-4-15(24)5-3-13/h2-7,9-12,29H,8H2,1H3,(H,25,27,28,30).
What are the key properties of methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(pyrimidin-4-ylcarbamoyl)quinoline-7-carboxylate?
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(pyrimidin-4-ylcarbamoyl)quinoline-7-carboxylate has a molecular weight of 432.41 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(pyrimidin-4-ylcarbamoyl)quinoline-7-carboxylate is sourced from PubChem (CID 68820175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).