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

C21H19ClFN3O4 — CID 71077361

IUPACmethyl 6-chloro-8-[[(2-fluorophenyl)methylcarbamoylamino]methyl]-2-methoxyquinoline-3-carboxylate
SMILESCOC(=O)c1cc2cc(Cl)cc(CNC(=O)NCc3ccccc3F)c2nc1OC
InChIInChI=1S/C21H19ClFN3O4/c1-29-19-16(20(27)30-2)9-13-7-15(22)8-14(18(13)26-19)11-25-21(28)24-10-12-5-3-4-6-17(12)23/h3-9H,10-11H2,1-2H3,(H2,24,25,28)
InChIKeyGMPBGBIPYLXTRR-UHFFFAOYSA-N
MW431.85 g/mol
LogP3.82
Rot. Bonds6

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

methyl 6-chloro-8-[[(2-fluorophenyl)methylcarbamoylamino]methyl]-2-methoxyquinoline-3-carboxylate (PubChem CID 71077361) has the molecular formula C21H19ClFN3O4 and a molecular weight of 431.85 g/mol. Its IUPAC name is methyl 6-chloro-8-[[(2-fluorophenyl)methylcarbamoylamino]methyl]-2-methoxyquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-8-[[(2-fluorophenyl)methylcarbamoylamino]methyl]-2-methoxyquinoline-3-carboxylate
PubChem CID71077361
Molecular FormulaC21H19ClFN3O4
Molecular Weight431.85 g/mol
Exact Mass431.10
IUPAC Namemethyl 6-chloro-8-[[(2-fluorophenyl)methylcarbamoylamino]methyl]-2-methoxyquinoline-3-carboxylate
SMILESCOC(=O)c1cc2cc(Cl)cc(CNC(=O)NCc3ccccc3F)c2nc1OC
InChIInChI=1S/C21H19ClFN3O4/c1-29-19-16(20(27)30-2)9-13-7-15(22)8-14(18(13)26-19)11-25-21(28)24-10-12-5-3-4-6-17(12)23/h3-9H,10-11H2,1-2H3,(H2,24,25,28)
InChIKeyGMPBGBIPYLXTRR-UHFFFAOYSA-N
XLogP3.82
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.85
LogP ≤ 53.82
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-fluorophenyl)methylcarbamoylamino]methyl]-2-methoxyquinoline-3-carboxylate?
The IUPAC name of methyl 6-chloro-8-[[(2-fluorophenyl)methylcarbamoylamino]methyl]-2-methoxyquinoline-3-carboxylate (CID 71077361) is methyl 6-chloro-8-[[(2-fluorophenyl)methylcarbamoylamino]methyl]-2-methoxyquinoline-3-carboxylate.
What is the SMILES notation for methyl 6-chloro-8-[[(2-fluorophenyl)methylcarbamoylamino]methyl]-2-methoxyquinoline-3-carboxylate?
The canonical SMILES for methyl 6-chloro-8-[[(2-fluorophenyl)methylcarbamoylamino]methyl]-2-methoxyquinoline-3-carboxylate is COC(=O)c1cc2cc(Cl)cc(CNC(=O)NCc3ccccc3F)c2nc1OC.
What is the InChIKey of methyl 6-chloro-8-[[(2-fluorophenyl)methylcarbamoylamino]methyl]-2-methoxyquinoline-3-carboxylate?
The InChIKey is GMPBGBIPYLXTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O4/c1-29-19-16(20(27)30-2)9-13-7-15(22)8-14(18(13)26-19)11-25-21(28)24-10-12-5-3-4-6-17(12)23/h3-9H,10-11H2,1-2H3,(H2,24,25,28).
What are the key properties of methyl 6-chloro-8-[[(2-fluorophenyl)methylcarbamoylamino]methyl]-2-methoxyquinoline-3-carboxylate?
methyl 6-chloro-8-[[(2-fluorophenyl)methylcarbamoylamino]methyl]-2-methoxyquinoline-3-carboxylate has a molecular weight of 431.85 g/mol, XLogP of 3.82, 6 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-fluorophenyl)methylcarbamoylamino]methyl]-2-methoxyquinoline-3-carboxylate is sourced from PubChem (CID 71077361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).