3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluorochromen-4-one

C18H13FO4 — CID 728458

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluorochromen-4-one
SMILESO=c1c(-c2ccc3c(c2)OCCCO3)coc2ccc(F)cc12
InChIInChI=1S/C18H13FO4/c19-12-3-5-15-13(9-12)18(20)14(10-23-15)11-2-4-16-17(8-11)22-7-1-6-21-16/h2-5,8-10H,1,6-7H2
InChIKeyGWQFGZURVVTDOL-UHFFFAOYSA-N
MW312.30 g/mol
LogP3.76
Rot. Bonds1

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluorochromen-4-one

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluorochromen-4-one (PubChem CID 728458) has the molecular formula C18H13FO4 and a molecular weight of 312.30 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluorochromen-4-one.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluorochromen-4-one
PubChem CID728458
Molecular FormulaC18H13FO4
Molecular Weight312.30 g/mol
Exact Mass312.08
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluorochromen-4-one
SMILESO=c1c(-c2ccc3c(c2)OCCCO3)coc2ccc(F)cc12
InChIInChI=1S/C18H13FO4/c19-12-3-5-15-13(9-12)18(20)14(10-23-15)11-2-4-16-17(8-11)22-7-1-6-21-16/h2-5,8-10H,1,6-7H2
InChIKeyGWQFGZURVVTDOL-UHFFFAOYSA-N
XLogP3.76
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluorochromen-4-one?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluorochromen-4-one (CID 728458) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluorochromen-4-one.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluorochromen-4-one?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluorochromen-4-one is O=c1c(-c2ccc3c(c2)OCCCO3)coc2ccc(F)cc12.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluorochromen-4-one?
The InChIKey is GWQFGZURVVTDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FO4/c19-12-3-5-15-13(9-12)18(20)14(10-23-15)11-2-4-16-17(8-11)22-7-1-6-21-16/h2-5,8-10H,1,6-7H2.
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluorochromen-4-one?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluorochromen-4-one has a molecular weight of 312.30 g/mol, XLogP of 3.76, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluorochromen-4-one is sourced from PubChem (CID 728458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).