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

C24H18FN3O4 — CID 58762972

IUPACmethyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(pyridin-3-ylcarbamoyl)quinoline-7-carboxylate
SMILESCOC(=O)c1cc(C(=O)Nc2cccnc2)c2cc(Cc3ccc(F)cc3)cnc2c1O
InChIInChI=1S/C24H18FN3O4/c1-32-24(31)20-11-19(23(30)28-17-3-2-8-26-13-17)18-10-15(12-27-21(18)22(20)29)9-14-4-6-16(25)7-5-14/h2-8,10-13,29H,9H2,1H3,(H,28,30)
InChIKeyPTFGNDYZIWAHBA-UHFFFAOYSA-N
MW431.42 g/mol
LogP4.10
Rot. Bonds5

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

methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(pyridin-3-ylcarbamoyl)quinoline-7-carboxylate (PubChem CID 58762972) has the molecular formula C24H18FN3O4 and a molecular weight of 431.42 g/mol. Its IUPAC name is methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(pyridin-3-ylcarbamoyl)quinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(pyridin-3-ylcarbamoyl)quinoline-7-carboxylate
PubChem CID58762972
Molecular FormulaC24H18FN3O4
Molecular Weight431.42 g/mol
Exact Mass431.13
IUPAC Namemethyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(pyridin-3-ylcarbamoyl)quinoline-7-carboxylate
SMILESCOC(=O)c1cc(C(=O)Nc2cccnc2)c2cc(Cc3ccc(F)cc3)cnc2c1O
InChIInChI=1S/C24H18FN3O4/c1-32-24(31)20-11-19(23(30)28-17-3-2-8-26-13-17)18-10-15(12-27-21(18)22(20)29)9-14-4-6-16(25)7-5-14/h2-8,10-13,29H,9H2,1H3,(H,28,30)
InChIKeyPTFGNDYZIWAHBA-UHFFFAOYSA-N
XLogP4.10
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(pyridin-3-ylcarbamoyl)quinoline-7-carboxylate?
The IUPAC name of methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(pyridin-3-ylcarbamoyl)quinoline-7-carboxylate (CID 58762972) is methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(pyridin-3-ylcarbamoyl)quinoline-7-carboxylate.
What is the SMILES notation for methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(pyridin-3-ylcarbamoyl)quinoline-7-carboxylate?
The canonical SMILES for methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(pyridin-3-ylcarbamoyl)quinoline-7-carboxylate is COC(=O)c1cc(C(=O)Nc2cccnc2)c2cc(Cc3ccc(F)cc3)cnc2c1O.
What is the InChIKey of methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(pyridin-3-ylcarbamoyl)quinoline-7-carboxylate?
The InChIKey is PTFGNDYZIWAHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN3O4/c1-32-24(31)20-11-19(23(30)28-17-3-2-8-26-13-17)18-10-15(12-27-21(18)22(20)29)9-14-4-6-16(25)7-5-14/h2-8,10-13,29H,9H2,1H3,(H,28,30).
What are the key properties of methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(pyridin-3-ylcarbamoyl)quinoline-7-carboxylate?
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(pyridin-3-ylcarbamoyl)quinoline-7-carboxylate has a molecular weight of 431.42 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(pyridin-3-ylcarbamoyl)quinoline-7-carboxylate is sourced from PubChem (CID 58762972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).