methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(propan-2-ylcarbamoyl)quinoline-7-carboxylate

C22H21FN2O4 — CID 58774748

IUPACmethyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(propan-2-ylcarbamoyl)quinoline-7-carboxylate
SMILESCOC(=O)c1cc(C(=O)NC(C)C)c2cc(Cc3ccc(F)cc3)cnc2c1O
InChIInChI=1S/C22H21FN2O4/c1-12(2)25-21(27)17-10-18(22(28)29-3)20(26)19-16(17)9-14(11-24-19)8-13-4-6-15(23)7-5-13/h4-7,9-12,26H,8H2,1-3H3,(H,25,27)
InChIKeyFMLKEALIAPFTSL-UHFFFAOYSA-N
MW396.42 g/mol
LogP3.60
Rot. Bonds5

About methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(propan-2-ylcarbamoyl)quinoline-7-carboxylate

methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(propan-2-ylcarbamoyl)quinoline-7-carboxylate (PubChem CID 58774748) has the molecular formula C22H21FN2O4 and a molecular weight of 396.42 g/mol. Its IUPAC name is methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(propan-2-ylcarbamoyl)quinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(propan-2-ylcarbamoyl)quinoline-7-carboxylate
PubChem CID58774748
Molecular FormulaC22H21FN2O4
Molecular Weight396.42 g/mol
Exact Mass396.15
IUPAC Namemethyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(propan-2-ylcarbamoyl)quinoline-7-carboxylate
SMILESCOC(=O)c1cc(C(=O)NC(C)C)c2cc(Cc3ccc(F)cc3)cnc2c1O
InChIInChI=1S/C22H21FN2O4/c1-12(2)25-21(27)17-10-18(22(28)29-3)20(26)19-16(17)9-14(11-24-19)8-13-4-6-15(23)7-5-13/h4-7,9-12,26H,8H2,1-3H3,(H,25,27)
InChIKeyFMLKEALIAPFTSL-UHFFFAOYSA-N
XLogP3.60
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(propan-2-ylcarbamoyl)quinoline-7-carboxylate?
The IUPAC name of methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(propan-2-ylcarbamoyl)quinoline-7-carboxylate (CID 58774748) is methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(propan-2-ylcarbamoyl)quinoline-7-carboxylate.
What is the SMILES notation for methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(propan-2-ylcarbamoyl)quinoline-7-carboxylate?
The canonical SMILES for methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(propan-2-ylcarbamoyl)quinoline-7-carboxylate is COC(=O)c1cc(C(=O)NC(C)C)c2cc(Cc3ccc(F)cc3)cnc2c1O.
What is the InChIKey of methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(propan-2-ylcarbamoyl)quinoline-7-carboxylate?
The InChIKey is FMLKEALIAPFTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O4/c1-12(2)25-21(27)17-10-18(22(28)29-3)20(26)19-16(17)9-14(11-24-19)8-13-4-6-15(23)7-5-13/h4-7,9-12,26H,8H2,1-3H3,(H,25,27).
What are the key properties of methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(propan-2-ylcarbamoyl)quinoline-7-carboxylate?
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(propan-2-ylcarbamoyl)quinoline-7-carboxylate has a molecular weight of 396.42 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(propan-2-ylcarbamoyl)quinoline-7-carboxylate is sourced from PubChem (CID 58774748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).