6-fluoro-9-methoxy-7-methyl-3,4-dihydro-2H-1,5-benzodioxepine

C11H13FO3 — CID 70837654

IUPAC6-fluoro-9-methoxy-7-methyl-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCOc1cc(C)c(F)c2c1OCCCO2
InChIInChI=1S/C11H13FO3/c1-7-6-8(13-2)10-11(9(7)12)15-5-3-4-14-10/h6H,3-5H2,1-2H3
InChIKeyIIONEHYUQIERSN-UHFFFAOYSA-N
MW212.22 g/mol
LogP2.30
Rot. Bonds1

About 6-fluoro-9-methoxy-7-methyl-3,4-dihydro-2H-1,5-benzodioxepine

6-fluoro-9-methoxy-7-methyl-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 70837654) has the molecular formula C11H13FO3 and a molecular weight of 212.22 g/mol. Its IUPAC name is 6-fluoro-9-methoxy-7-methyl-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name6-fluoro-9-methoxy-7-methyl-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID70837654
Molecular FormulaC11H13FO3
Molecular Weight212.22 g/mol
Exact Mass212.08
IUPAC Name6-fluoro-9-methoxy-7-methyl-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCOc1cc(C)c(F)c2c1OCCCO2
InChIInChI=1S/C11H13FO3/c1-7-6-8(13-2)10-11(9(7)12)15-5-3-4-14-10/h6H,3-5H2,1-2H3
InChIKeyIIONEHYUQIERSN-UHFFFAOYSA-N
XLogP2.30
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.22
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-9-methoxy-7-methyl-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 6-fluoro-9-methoxy-7-methyl-3,4-dihydro-2H-1,5-benzodioxepine (CID 70837654) is 6-fluoro-9-methoxy-7-methyl-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 6-fluoro-9-methoxy-7-methyl-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 6-fluoro-9-methoxy-7-methyl-3,4-dihydro-2H-1,5-benzodioxepine is COc1cc(C)c(F)c2c1OCCCO2.
What is the InChIKey of 6-fluoro-9-methoxy-7-methyl-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is IIONEHYUQIERSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO3/c1-7-6-8(13-2)10-11(9(7)12)15-5-3-4-14-10/h6H,3-5H2,1-2H3.
What are the key properties of 6-fluoro-9-methoxy-7-methyl-3,4-dihydro-2H-1,5-benzodioxepine?
6-fluoro-9-methoxy-7-methyl-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 212.22 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-9-methoxy-7-methyl-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 70837654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).