(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carboxylate

C17H14FNO6 — CID 138046021

IUPAC(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carboxylate
SMILESO=C(OCc1cc(F)cc2c1OCOC2)c1ccc2c(n1)OCCO2
InChIInChI=1S/C17H14FNO6/c18-12-5-10-7-21-9-25-15(10)11(6-12)8-24-17(20)13-1-2-14-16(19-13)23-4-3-22-14/h1-2,5-6H,3-4,7-9H2
InChIKeyLFIBGTBCCHWMRE-UHFFFAOYSA-N
MW347.30 g/mol
LogP2.22
Rot. Bonds3

About (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carboxylate

(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carboxylate (PubChem CID 138046021) has the molecular formula C17H14FNO6 and a molecular weight of 347.30 g/mol. Its IUPAC name is (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carboxylate.

Molecular Properties

Compound Name(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carboxylate
PubChem CID138046021
Molecular FormulaC17H14FNO6
Molecular Weight347.30 g/mol
Exact Mass347.08
IUPAC Name(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carboxylate
SMILESO=C(OCc1cc(F)cc2c1OCOC2)c1ccc2c(n1)OCCO2
InChIInChI=1S/C17H14FNO6/c18-12-5-10-7-21-9-25-15(10)11(6-12)8-24-17(20)13-1-2-14-16(19-13)23-4-3-22-14/h1-2,5-6H,3-4,7-9H2
InChIKeyLFIBGTBCCHWMRE-UHFFFAOYSA-N
XLogP2.22
TPSA76.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 18100305
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 1-oxo-2H-isoquinoline-3-carboxylate
CID 34774957
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 9477832
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-amino-3-methylbenzoate
CID 18169718
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 18100022
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 9478446
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 4-(acetamidomethyl)benzoate
CID 18100030
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 71887764
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate
CID 18099883
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
CID 33085422
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 4-chloro-3-(diethylsulfamoyl)benzoate
CID 27014535
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 4-(2-oxopiperidin-1-yl)benzoate
CID 9476010

Frequently Asked Questions

What is the IUPAC name of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carboxylate?
The IUPAC name of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carboxylate (CID 138046021) is (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carboxylate.
What is the SMILES notation for (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carboxylate?
The canonical SMILES for (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carboxylate is O=C(OCc1cc(F)cc2c1OCOC2)c1ccc2c(n1)OCCO2.
What is the InChIKey of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carboxylate?
The InChIKey is LFIBGTBCCHWMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO6/c18-12-5-10-7-21-9-25-15(10)11(6-12)8-24-17(20)13-1-2-14-16(19-13)23-4-3-22-14/h1-2,5-6H,3-4,7-9H2.
What are the key properties of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carboxylate?
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carboxylate has a molecular weight of 347.30 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carboxylate is sourced from PubChem (CID 138046021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).