methyl 6-chloro-8-[[[2-(4-fluoro-2-methylphenyl)acetyl]amino]methyl]-2-methoxyquinoline-3-carboxylate

C22H20ClFN2O4 — CID 71077502

IUPACmethyl 6-chloro-8-[[[2-(4-fluoro-2-methylphenyl)acetyl]amino]methyl]-2-methoxyquinoline-3-carboxylate
SMILESCOC(=O)c1cc2cc(Cl)cc(CNC(=O)Cc3ccc(F)cc3C)c2nc1OC
InChIInChI=1S/C22H20ClFN2O4/c1-12-6-17(24)5-4-13(12)10-19(27)25-11-15-8-16(23)7-14-9-18(22(28)30-3)21(29-2)26-20(14)15/h4-9H,10-11H2,1-3H3,(H,25,27)
InChIKeyZFRBRBFDQGWNDV-UHFFFAOYSA-N
MW430.86 g/mol
LogP3.99
Rot. Bonds6

About methyl 6-chloro-8-[[[2-(4-fluoro-2-methylphenyl)acetyl]amino]methyl]-2-methoxyquinoline-3-carboxylate

methyl 6-chloro-8-[[[2-(4-fluoro-2-methylphenyl)acetyl]amino]methyl]-2-methoxyquinoline-3-carboxylate (PubChem CID 71077502) has the molecular formula C22H20ClFN2O4 and a molecular weight of 430.86 g/mol. Its IUPAC name is methyl 6-chloro-8-[[[2-(4-fluoro-2-methylphenyl)acetyl]amino]methyl]-2-methoxyquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-8-[[[2-(4-fluoro-2-methylphenyl)acetyl]amino]methyl]-2-methoxyquinoline-3-carboxylate
PubChem CID71077502
Molecular FormulaC22H20ClFN2O4
Molecular Weight430.86 g/mol
Exact Mass430.11
IUPAC Namemethyl 6-chloro-8-[[[2-(4-fluoro-2-methylphenyl)acetyl]amino]methyl]-2-methoxyquinoline-3-carboxylate
SMILESCOC(=O)c1cc2cc(Cl)cc(CNC(=O)Cc3ccc(F)cc3C)c2nc1OC
InChIInChI=1S/C22H20ClFN2O4/c1-12-6-17(24)5-4-13(12)10-19(27)25-11-15-8-16(23)7-14-9-18(22(28)30-3)21(29-2)26-20(14)15/h4-9H,10-11H2,1-3H3,(H,25,27)
InChIKeyZFRBRBFDQGWNDV-UHFFFAOYSA-N
XLogP3.99
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.86
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 6-chloro-8-[[[2-(4-fluoro-2-methylphenyl)acetyl]amino]methyl]-2-methoxyquinoline-3-carboxylate with MolForge

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Related Compounds

3-[(6-chloro-2-methoxy-3-methoxycarbonylquinolin-8-yl)methylamino]-3-oxopropanoic acid
CID 71077327
methyl 6-chloro-8-[[(3-ethoxy-3-oxopropanoyl)amino]methyl]-2-methoxyquinoline-3-carboxylate
CID 71077222
methyl 6-chloro-2-methoxy-8-[[[2-(2-phenoxyphenyl)acetyl]amino]methyl]quinoline-3-carboxylate
CID 71077137
methyl 6-chloro-2-methoxy-8-[[(2-methoxybenzoyl)amino]methyl]quinoline-3-carboxylate
CID 71077628
methyl 6-chloro-8-[[(3-chlorobenzoyl)amino]methyl]-2-methoxyquinoline-3-carboxylate
CID 71077746
6-chloro-8-[[[2-(4-fluoro-2-methylphenyl)acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid
CID 71077704
methyl 6-chloro-2-methoxy-8-[(2-phenylpropanoylamino)methyl]quinoline-3-carboxylate
CID 71077365
methyl 6-chloro-2-methoxy-8-[(pyridin-3-ylcarbamoylamino)methyl]quinoline-3-carboxylate
CID 71077473
methyl 8-[[acetyl(triazol-1-yl)amino]methyl]-6-chloro-2-methoxyquinoline-3-carboxylate
CID 123140995
2-(4-fluoro-2-methylphenyl)acetic acid
CID 5016950
N-[(2,4-difluorophenyl)methyl]-2-(4-methoxyphenyl)acetamide
CID 110782201
methyl 3-[(4-fluoro-2-methylphenyl)methylamino]-2-methylbenzoate
CID 62134920

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-8-[[[2-(4-fluoro-2-methylphenyl)acetyl]amino]methyl]-2-methoxyquinoline-3-carboxylate?
The IUPAC name of methyl 6-chloro-8-[[[2-(4-fluoro-2-methylphenyl)acetyl]amino]methyl]-2-methoxyquinoline-3-carboxylate (CID 71077502) is methyl 6-chloro-8-[[[2-(4-fluoro-2-methylphenyl)acetyl]amino]methyl]-2-methoxyquinoline-3-carboxylate.
What is the SMILES notation for methyl 6-chloro-8-[[[2-(4-fluoro-2-methylphenyl)acetyl]amino]methyl]-2-methoxyquinoline-3-carboxylate?
The canonical SMILES for methyl 6-chloro-8-[[[2-(4-fluoro-2-methylphenyl)acetyl]amino]methyl]-2-methoxyquinoline-3-carboxylate is COC(=O)c1cc2cc(Cl)cc(CNC(=O)Cc3ccc(F)cc3C)c2nc1OC.
What is the InChIKey of methyl 6-chloro-8-[[[2-(4-fluoro-2-methylphenyl)acetyl]amino]methyl]-2-methoxyquinoline-3-carboxylate?
The InChIKey is ZFRBRBFDQGWNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN2O4/c1-12-6-17(24)5-4-13(12)10-19(27)25-11-15-8-16(23)7-14-9-18(22(28)30-3)21(29-2)26-20(14)15/h4-9H,10-11H2,1-3H3,(H,25,27).
What are the key properties of methyl 6-chloro-8-[[[2-(4-fluoro-2-methylphenyl)acetyl]amino]methyl]-2-methoxyquinoline-3-carboxylate?
methyl 6-chloro-8-[[[2-(4-fluoro-2-methylphenyl)acetyl]amino]methyl]-2-methoxyquinoline-3-carboxylate has a molecular weight of 430.86 g/mol, XLogP of 3.99, 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-(4-fluoro-2-methylphenyl)acetyl]amino]methyl]-2-methoxyquinoline-3-carboxylate is sourced from PubChem (CID 71077502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).