(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate

C19H17FO6 — CID 18100305

IUPAC(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
SMILESO=C(OCc1cc(F)cc2c1OCOC2)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H17FO6/c20-15-6-13-9-22-11-26-18(13)14(7-15)10-25-19(21)12-2-3-16-17(8-12)24-5-1-4-23-16/h2-3,6-8H,1,4-5,9-11H2
InChIKeyFJEPCVOHWYTBKX-UHFFFAOYSA-N
MW360.34 g/mol
LogP3.21
Rot. Bonds3

About (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate

(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate (PubChem CID 18100305) has the molecular formula C19H17FO6 and a molecular weight of 360.34 g/mol. Its IUPAC name is (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate.

Molecular Properties

Compound Name(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
PubChem CID18100305
Molecular FormulaC19H17FO6
Molecular Weight360.34 g/mol
Exact Mass360.10
IUPAC Name(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
SMILESO=C(OCc1cc(F)cc2c1OCOC2)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H17FO6/c20-15-6-13-9-22-11-26-18(13)14(7-15)10-25-19(21)12-2-3-16-17(8-12)24-5-1-4-23-16/h2-3,6-8H,1,4-5,9-11H2
InChIKeyFJEPCVOHWYTBKX-UHFFFAOYSA-N
XLogP3.21
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carboxylate
CID 138046021
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 4-(acetamidomethyl)benzoate
CID 18100030
(4-fluorophenyl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 39817576
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 4-(2-oxopiperidin-1-yl)benzoate
CID 9476010
(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 3-(2-oxopyrrolidin-1-yl)benzoate
CID 9477254
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3,4-dimethylbenzoate
CID 7794134
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-amino-3-methylbenzoate
CID 18169718
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2,3-dihydro-1H-indene-5-carboxylate
CID 9010418
(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 1-oxo-2H-isoquinoline-3-carboxylate
CID 34774957
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 9380305

Frequently Asked Questions

What is the IUPAC name of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
The IUPAC name of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate (CID 18100305) is (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate.
What is the SMILES notation for (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
The canonical SMILES for (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate is O=C(OCc1cc(F)cc2c1OCOC2)c1ccc2c(c1)OCCCO2.
What is the InChIKey of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
The InChIKey is FJEPCVOHWYTBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FO6/c20-15-6-13-9-22-11-26-18(13)14(7-15)10-25-19(21)12-2-3-16-17(8-12)24-5-1-4-23-16/h2-3,6-8H,1,4-5,9-11H2.
What are the key properties of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate has a molecular weight of 360.34 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate is sourced from PubChem (CID 18100305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).