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

C21H17ClF2N2O4 — CID 71077346

IUPACmethyl 6-chloro-8-[[[2-(2,6-difluorophenyl)acetyl]amino]methyl]-2-methoxyquinoline-3-carboxylate
SMILESCOC(=O)c1cc2cc(Cl)cc(CNC(=O)Cc3c(F)cccc3F)c2nc1OC
InChIInChI=1S/C21H17ClF2N2O4/c1-29-20-15(21(28)30-2)8-11-6-13(22)7-12(19(11)26-20)10-25-18(27)9-14-16(23)4-3-5-17(14)24/h3-8H,9-10H2,1-2H3,(H,25,27)
InChIKeyQHNXNLMWHZWUON-UHFFFAOYSA-N
MW434.83 g/mol
LogP3.82
Rot. Bonds6

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

methyl 6-chloro-8-[[[2-(2,6-difluorophenyl)acetyl]amino]methyl]-2-methoxyquinoline-3-carboxylate (PubChem CID 71077346) has the molecular formula C21H17ClF2N2O4 and a molecular weight of 434.83 g/mol. Its IUPAC name is methyl 6-chloro-8-[[[2-(2,6-difluorophenyl)acetyl]amino]methyl]-2-methoxyquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-8-[[[2-(2,6-difluorophenyl)acetyl]amino]methyl]-2-methoxyquinoline-3-carboxylate
PubChem CID71077346
Molecular FormulaC21H17ClF2N2O4
Molecular Weight434.83 g/mol
Exact Mass434.08
IUPAC Namemethyl 6-chloro-8-[[[2-(2,6-difluorophenyl)acetyl]amino]methyl]-2-methoxyquinoline-3-carboxylate
SMILESCOC(=O)c1cc2cc(Cl)cc(CNC(=O)Cc3c(F)cccc3F)c2nc1OC
InChIInChI=1S/C21H17ClF2N2O4/c1-29-20-15(21(28)30-2)8-11-6-13(22)7-12(19(11)26-20)10-25-18(27)9-14-16(23)4-3-5-17(14)24/h3-8H,9-10H2,1-2H3,(H,25,27)
InChIKeyQHNXNLMWHZWUON-UHFFFAOYSA-N
XLogP3.82
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.83
LogP ≤ 53.82
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-(2,6-difluorophenyl)acetyl]amino]methyl]-2-methoxyquinoline-3-carboxylate?
The IUPAC name of methyl 6-chloro-8-[[[2-(2,6-difluorophenyl)acetyl]amino]methyl]-2-methoxyquinoline-3-carboxylate (CID 71077346) is methyl 6-chloro-8-[[[2-(2,6-difluorophenyl)acetyl]amino]methyl]-2-methoxyquinoline-3-carboxylate.
What is the SMILES notation for methyl 6-chloro-8-[[[2-(2,6-difluorophenyl)acetyl]amino]methyl]-2-methoxyquinoline-3-carboxylate?
The canonical SMILES for methyl 6-chloro-8-[[[2-(2,6-difluorophenyl)acetyl]amino]methyl]-2-methoxyquinoline-3-carboxylate is COC(=O)c1cc2cc(Cl)cc(CNC(=O)Cc3c(F)cccc3F)c2nc1OC.
What is the InChIKey of methyl 6-chloro-8-[[[2-(2,6-difluorophenyl)acetyl]amino]methyl]-2-methoxyquinoline-3-carboxylate?
The InChIKey is QHNXNLMWHZWUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N2O4/c1-29-20-15(21(28)30-2)8-11-6-13(22)7-12(19(11)26-20)10-25-18(27)9-14-16(23)4-3-5-17(14)24/h3-8H,9-10H2,1-2H3,(H,25,27).
What are the key properties of methyl 6-chloro-8-[[[2-(2,6-difluorophenyl)acetyl]amino]methyl]-2-methoxyquinoline-3-carboxylate?
methyl 6-chloro-8-[[[2-(2,6-difluorophenyl)acetyl]amino]methyl]-2-methoxyquinoline-3-carboxylate has a molecular weight of 434.83 g/mol, XLogP of 3.82, 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-(2,6-difluorophenyl)acetyl]amino]methyl]-2-methoxyquinoline-3-carboxylate is sourced from PubChem (CID 71077346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).