methyl 6-chloro-8-[[[2-(2-fluorophenyl)acetyl]amino]methyl]-2-methoxyquinoline-3-carboxylate

C21H18ClFN2O4 — CID 71077322

IUPACmethyl 6-chloro-8-[[[2-(2-fluorophenyl)acetyl]amino]methyl]-2-methoxyquinoline-3-carboxylate
SMILESCOC(=O)c1cc2cc(Cl)cc(CNC(=O)Cc3ccccc3F)c2nc1OC
InChIInChI=1S/C21H18ClFN2O4/c1-28-20-16(21(27)29-2)9-13-7-15(22)8-14(19(13)25-20)11-24-18(26)10-12-5-3-4-6-17(12)23/h3-9H,10-11H2,1-2H3,(H,24,26)
InChIKeyCPYHSUWRZHLQSW-UHFFFAOYSA-N
MW416.84 g/mol
LogP3.68
Rot. Bonds6

About methyl 6-chloro-8-[[[2-(2-fluorophenyl)acetyl]amino]methyl]-2-methoxyquinoline-3-carboxylate

methyl 6-chloro-8-[[[2-(2-fluorophenyl)acetyl]amino]methyl]-2-methoxyquinoline-3-carboxylate (PubChem CID 71077322) has the molecular formula C21H18ClFN2O4 and a molecular weight of 416.84 g/mol. Its IUPAC name is methyl 6-chloro-8-[[[2-(2-fluorophenyl)acetyl]amino]methyl]-2-methoxyquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-8-[[[2-(2-fluorophenyl)acetyl]amino]methyl]-2-methoxyquinoline-3-carboxylate
PubChem CID71077322
Molecular FormulaC21H18ClFN2O4
Molecular Weight416.84 g/mol
Exact Mass416.09
IUPAC Namemethyl 6-chloro-8-[[[2-(2-fluorophenyl)acetyl]amino]methyl]-2-methoxyquinoline-3-carboxylate
SMILESCOC(=O)c1cc2cc(Cl)cc(CNC(=O)Cc3ccccc3F)c2nc1OC
InChIInChI=1S/C21H18ClFN2O4/c1-28-20-16(21(27)29-2)9-13-7-15(22)8-14(19(13)25-20)11-24-18(26)10-12-5-3-4-6-17(12)23/h3-9H,10-11H2,1-2H3,(H,24,26)
InChIKeyCPYHSUWRZHLQSW-UHFFFAOYSA-N
XLogP3.68
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.84
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-8-[[[2-(2-fluorophenyl)acetyl]amino]methyl]-2-methoxyquinoline-3-carboxylate?
The IUPAC name of methyl 6-chloro-8-[[[2-(2-fluorophenyl)acetyl]amino]methyl]-2-methoxyquinoline-3-carboxylate (CID 71077322) is methyl 6-chloro-8-[[[2-(2-fluorophenyl)acetyl]amino]methyl]-2-methoxyquinoline-3-carboxylate.
What is the SMILES notation for methyl 6-chloro-8-[[[2-(2-fluorophenyl)acetyl]amino]methyl]-2-methoxyquinoline-3-carboxylate?
The canonical SMILES for methyl 6-chloro-8-[[[2-(2-fluorophenyl)acetyl]amino]methyl]-2-methoxyquinoline-3-carboxylate is COC(=O)c1cc2cc(Cl)cc(CNC(=O)Cc3ccccc3F)c2nc1OC.
What is the InChIKey of methyl 6-chloro-8-[[[2-(2-fluorophenyl)acetyl]amino]methyl]-2-methoxyquinoline-3-carboxylate?
The InChIKey is CPYHSUWRZHLQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2O4/c1-28-20-16(21(27)29-2)9-13-7-15(22)8-14(19(13)25-20)11-24-18(26)10-12-5-3-4-6-17(12)23/h3-9H,10-11H2,1-2H3,(H,24,26).
What are the key properties of methyl 6-chloro-8-[[[2-(2-fluorophenyl)acetyl]amino]methyl]-2-methoxyquinoline-3-carboxylate?
methyl 6-chloro-8-[[[2-(2-fluorophenyl)acetyl]amino]methyl]-2-methoxyquinoline-3-carboxylate has a molecular weight of 416.84 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-8-[[[2-(2-fluorophenyl)acetyl]amino]methyl]-2-methoxyquinoline-3-carboxylate is sourced from PubChem (CID 71077322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).