9-fluoro-2,4-dimethoxy-6H-benzo[b][1]benzoxepin-5-one

C16H13FO4 — CID 18380002

IUPAC9-fluoro-2,4-dimethoxy-6H-benzo[b][1]benzoxepin-5-one
SMILESCOc1cc(OC)c2c(c1)Oc1cc(F)ccc1CC2=O
InChIInChI=1S/C16H13FO4/c1-19-11-7-14(20-2)16-12(18)5-9-3-4-10(17)6-13(9)21-15(16)8-11/h3-4,6-8H,5H2,1-2H3
InChIKeyUMYPUIBESBZCBC-UHFFFAOYSA-N
MW288.27 g/mol
LogP3.37
Rot. Bonds2

About 9-fluoro-2,4-dimethoxy-6H-benzo[b][1]benzoxepin-5-one

9-fluoro-2,4-dimethoxy-6H-benzo[b][1]benzoxepin-5-one (PubChem CID 18380002) has the molecular formula C16H13FO4 and a molecular weight of 288.27 g/mol. Its IUPAC name is 9-fluoro-2,4-dimethoxy-6H-benzo[b][1]benzoxepin-5-one.

Molecular Properties

Compound Name9-fluoro-2,4-dimethoxy-6H-benzo[b][1]benzoxepin-5-one
PubChem CID18380002
Molecular FormulaC16H13FO4
Molecular Weight288.27 g/mol
Exact Mass288.08
IUPAC Name9-fluoro-2,4-dimethoxy-6H-benzo[b][1]benzoxepin-5-one
SMILESCOc1cc(OC)c2c(c1)Oc1cc(F)ccc1CC2=O
InChIInChI=1S/C16H13FO4/c1-19-11-7-14(20-2)16-12(18)5-9-3-4-10(17)6-13(9)21-15(16)8-11/h3-4,6-8H,5H2,1-2H3
InChIKeyUMYPUIBESBZCBC-UHFFFAOYSA-N
XLogP3.37
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7,9-dimethoxy-3-(2-trimethylsilylethynyl)-5H-benzo[b][1]benzoxepin-6-one
CID 18379972
(2S)-2-(2,5-dimethoxyphenyl)-5,7-dimethoxy-2,3-dihydrochromen-4-one
CID 11078443
1'-(2,4-difluorobenzoyl)-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108726359
1'-[2-(4-fluorophenyl)acetyl]-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108750385
2,3-dimethoxy-6H-benzo[b][1]benzoxepin-5-one
CID 11129367
7-fluoro-2,4-dimethoxy-9,9-dimethylfluorene
CID 147991606
2-benzyl-2-hydroxy-5,7-dimethoxy-3H-chromen-4-one
CID 10914018
1,4-dihydroxy-2-methoxy-6H-benzo[b][1]benzoxepin-5-one
CID 15512486
5,7-dimethoxy-3H-2-benzofuran-1-one
CID 7314397
9-methyl-2-nitro-4-phenoxy-6H-benzo[b][1]benzoxepin-5-one
CID 148570434
5,7-dimethoxy-2-(3-methoxyphenyl)-2-phenyl-3H-chromen-4-one
CID 172559489
(2Z)-4,6-dimethoxy-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 15965446

Frequently Asked Questions

What is the IUPAC name of 9-fluoro-2,4-dimethoxy-6H-benzo[b][1]benzoxepin-5-one?
The IUPAC name of 9-fluoro-2,4-dimethoxy-6H-benzo[b][1]benzoxepin-5-one (CID 18380002) is 9-fluoro-2,4-dimethoxy-6H-benzo[b][1]benzoxepin-5-one.
What is the SMILES notation for 9-fluoro-2,4-dimethoxy-6H-benzo[b][1]benzoxepin-5-one?
The canonical SMILES for 9-fluoro-2,4-dimethoxy-6H-benzo[b][1]benzoxepin-5-one is COc1cc(OC)c2c(c1)Oc1cc(F)ccc1CC2=O.
What is the InChIKey of 9-fluoro-2,4-dimethoxy-6H-benzo[b][1]benzoxepin-5-one?
The InChIKey is UMYPUIBESBZCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FO4/c1-19-11-7-14(20-2)16-12(18)5-9-3-4-10(17)6-13(9)21-15(16)8-11/h3-4,6-8H,5H2,1-2H3.
What are the key properties of 9-fluoro-2,4-dimethoxy-6H-benzo[b][1]benzoxepin-5-one?
9-fluoro-2,4-dimethoxy-6H-benzo[b][1]benzoxepin-5-one has a molecular weight of 288.27 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-2,4-dimethoxy-6H-benzo[b][1]benzoxepin-5-one is sourced from PubChem (CID 18380002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).