methyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethoxy]-6-fluoroquinoline-2-carboxylate

C21H17FN2O6 — CID 53113121

IUPACmethyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethoxy]-6-fluoroquinoline-2-carboxylate
SMILESCOC(=O)c1cc(OCC(=O)Nc2ccc3c(c2)OCCO3)c2cc(F)ccc2n1
InChIInChI=1S/C21H17FN2O6/c1-27-21(26)16-10-18(14-8-12(22)2-4-15(14)24-16)30-11-20(25)23-13-3-5-17-19(9-13)29-7-6-28-17/h2-5,8-10H,6-7,11H2,1H3,(H,23,25)
InChIKeyFOHOIJJZHPDGTI-UHFFFAOYSA-N
MW412.37 g/mol
LogP2.95
Rot. Bonds5

About methyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethoxy]-6-fluoroquinoline-2-carboxylate

methyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethoxy]-6-fluoroquinoline-2-carboxylate (PubChem CID 53113121) has the molecular formula C21H17FN2O6 and a molecular weight of 412.37 g/mol. Its IUPAC name is methyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethoxy]-6-fluoroquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethoxy]-6-fluoroquinoline-2-carboxylate
PubChem CID53113121
Molecular FormulaC21H17FN2O6
Molecular Weight412.37 g/mol
Exact Mass412.11
IUPAC Namemethyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethoxy]-6-fluoroquinoline-2-carboxylate
SMILESCOC(=O)c1cc(OCC(=O)Nc2ccc3c(c2)OCCO3)c2cc(F)ccc2n1
InChIInChI=1S/C21H17FN2O6/c1-27-21(26)16-10-18(14-8-12(22)2-4-15(14)24-16)30-11-20(25)23-13-3-5-17-19(9-13)29-7-6-28-17/h2-5,8-10H,6-7,11H2,1H3,(H,23,25)
InChIKeyFOHOIJJZHPDGTI-UHFFFAOYSA-N
XLogP2.95
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethoxy]-6-fluoroquinoline-2-carboxylate with MolForge

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Related Compounds

methyl 4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-6-fluoroquinoline-2-carboxylate
CID 53113086
methyl 4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-6-fluoroquinoline-2-carboxylate
CID 53113099
methyl 4-[2-(3,5-dimethoxyanilino)-2-oxoethoxy]-6-methoxyquinoline-2-carboxylate
CID 53113052
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(4-methylphenyl)quinolin-4-yl]oxyacetamide
CID 46298895
methyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-6-methylquinoline-2-carboxylate
CID 53002897
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethoxyphenoxy)acetamide
CID 2578550
methyl 4-(2-chloroethoxy)-6-fluoroquinoline-2-carboxylate
CID 11482982
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenoxy)acetamide
CID 732521
methyl 6-chloro-4-[2-(3,5-dimethoxyanilino)-2-oxoethoxy]quinoline-2-carboxylate
CID 53113162
methyl 6-chloro-4-[2-(3-methoxyanilino)-2-oxoethoxy]quinoline-2-carboxylate
CID 53113143
methyl 4-[2-(4-methoxyanilino)-2-oxoethoxy]quinoline-2-carboxylate
CID 53112938
methyl 6-methyl-4-[2-(3-methylsulfanylanilino)-2-oxoethoxy]quinoline-2-carboxylate
CID 53113000

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethoxy]-6-fluoroquinoline-2-carboxylate?
The IUPAC name of methyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethoxy]-6-fluoroquinoline-2-carboxylate (CID 53113121) is methyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethoxy]-6-fluoroquinoline-2-carboxylate.
What is the SMILES notation for methyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethoxy]-6-fluoroquinoline-2-carboxylate?
The canonical SMILES for methyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethoxy]-6-fluoroquinoline-2-carboxylate is COC(=O)c1cc(OCC(=O)Nc2ccc3c(c2)OCCO3)c2cc(F)ccc2n1.
What is the InChIKey of methyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethoxy]-6-fluoroquinoline-2-carboxylate?
The InChIKey is FOHOIJJZHPDGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O6/c1-27-21(26)16-10-18(14-8-12(22)2-4-15(14)24-16)30-11-20(25)23-13-3-5-17-19(9-13)29-7-6-28-17/h2-5,8-10H,6-7,11H2,1H3,(H,23,25).
What are the key properties of methyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethoxy]-6-fluoroquinoline-2-carboxylate?
methyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethoxy]-6-fluoroquinoline-2-carboxylate has a molecular weight of 412.37 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethoxy]-6-fluoroquinoline-2-carboxylate is sourced from PubChem (CID 53113121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).