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

C20H16ClF2N3O4 — CID 71077354

IUPACmethyl 6-chloro-8-[[(2,6-difluorophenyl)carbamoylamino]methyl]-2-methoxyquinoline-3-carboxylate
SMILESCOC(=O)c1cc2cc(Cl)cc(CNC(=O)Nc3c(F)cccc3F)c2nc1OC
InChIInChI=1S/C20H16ClF2N3O4/c1-29-18-13(19(27)30-2)8-10-6-12(21)7-11(16(10)25-18)9-24-20(28)26-17-14(22)4-3-5-15(17)23/h3-8H,9H2,1-2H3,(H2,24,26,28)
InChIKeyKMINFCXGHCTAQL-UHFFFAOYSA-N
MW435.81 g/mol
LogP4.28
Rot. Bonds5

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

methyl 6-chloro-8-[[(2,6-difluorophenyl)carbamoylamino]methyl]-2-methoxyquinoline-3-carboxylate (PubChem CID 71077354) has the molecular formula C20H16ClF2N3O4 and a molecular weight of 435.81 g/mol. Its IUPAC name is methyl 6-chloro-8-[[(2,6-difluorophenyl)carbamoylamino]methyl]-2-methoxyquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-8-[[(2,6-difluorophenyl)carbamoylamino]methyl]-2-methoxyquinoline-3-carboxylate
PubChem CID71077354
Molecular FormulaC20H16ClF2N3O4
Molecular Weight435.81 g/mol
Exact Mass435.08
IUPAC Namemethyl 6-chloro-8-[[(2,6-difluorophenyl)carbamoylamino]methyl]-2-methoxyquinoline-3-carboxylate
SMILESCOC(=O)c1cc2cc(Cl)cc(CNC(=O)Nc3c(F)cccc3F)c2nc1OC
InChIInChI=1S/C20H16ClF2N3O4/c1-29-18-13(19(27)30-2)8-10-6-12(21)7-11(16(10)25-18)9-24-20(28)26-17-14(22)4-3-5-15(17)23/h3-8H,9H2,1-2H3,(H2,24,26,28)
InChIKeyKMINFCXGHCTAQL-UHFFFAOYSA-N
XLogP4.28
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.81
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-8-[[(2,6-difluorophenyl)carbamoylamino]methyl]-2-methoxyquinoline-3-carboxylate?
The IUPAC name of methyl 6-chloro-8-[[(2,6-difluorophenyl)carbamoylamino]methyl]-2-methoxyquinoline-3-carboxylate (CID 71077354) is methyl 6-chloro-8-[[(2,6-difluorophenyl)carbamoylamino]methyl]-2-methoxyquinoline-3-carboxylate.
What is the SMILES notation for methyl 6-chloro-8-[[(2,6-difluorophenyl)carbamoylamino]methyl]-2-methoxyquinoline-3-carboxylate?
The canonical SMILES for methyl 6-chloro-8-[[(2,6-difluorophenyl)carbamoylamino]methyl]-2-methoxyquinoline-3-carboxylate is COC(=O)c1cc2cc(Cl)cc(CNC(=O)Nc3c(F)cccc3F)c2nc1OC.
What is the InChIKey of methyl 6-chloro-8-[[(2,6-difluorophenyl)carbamoylamino]methyl]-2-methoxyquinoline-3-carboxylate?
The InChIKey is KMINFCXGHCTAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF2N3O4/c1-29-18-13(19(27)30-2)8-10-6-12(21)7-11(16(10)25-18)9-24-20(28)26-17-14(22)4-3-5-15(17)23/h3-8H,9H2,1-2H3,(H2,24,26,28).
What are the key properties of methyl 6-chloro-8-[[(2,6-difluorophenyl)carbamoylamino]methyl]-2-methoxyquinoline-3-carboxylate?
methyl 6-chloro-8-[[(2,6-difluorophenyl)carbamoylamino]methyl]-2-methoxyquinoline-3-carboxylate has a molecular weight of 435.81 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-8-[[(2,6-difluorophenyl)carbamoylamino]methyl]-2-methoxyquinoline-3-carboxylate is sourced from PubChem (CID 71077354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).