3-(2,4-difluoroanilino)-6H-benzo[c][1]benzoxepin-11-one

C20H13F2NO2 — CID 11962793

IUPAC3-(2,4-difluoroanilino)-6H-benzo[c][1]benzoxepin-11-one
SMILESO=C1c2ccccc2COc2cc(Nc3ccc(F)cc3F)ccc21
InChIInChI=1S/C20H13F2NO2/c21-13-5-8-18(17(22)9-13)23-14-6-7-16-19(10-14)25-11-12-3-1-2-4-15(12)20(16)24/h1-10,23H,11H2
InChIKeyJELAHDQPMBHMAI-UHFFFAOYSA-N
MW337.33 g/mol
LogP4.83
Rot. Bonds2

About 3-(2,4-difluoroanilino)-6H-benzo[c][1]benzoxepin-11-one

3-(2,4-difluoroanilino)-6H-benzo[c][1]benzoxepin-11-one (PubChem CID 11962793) has the molecular formula C20H13F2NO2 and a molecular weight of 337.33 g/mol. Its IUPAC name is 3-(2,4-difluoroanilino)-6H-benzo[c][1]benzoxepin-11-one.

Molecular Properties

Compound Name3-(2,4-difluoroanilino)-6H-benzo[c][1]benzoxepin-11-one
PubChem CID11962793
Molecular FormulaC20H13F2NO2
Molecular Weight337.33 g/mol
Exact Mass337.09
IUPAC Name3-(2,4-difluoroanilino)-6H-benzo[c][1]benzoxepin-11-one
SMILESO=C1c2ccccc2COc2cc(Nc3ccc(F)cc3F)ccc21
InChIInChI=1S/C20H13F2NO2/c21-13-5-8-18(17(22)9-13)23-14-6-7-16-19(10-14)25-11-12-3-1-2-4-15(12)20(16)24/h1-10,23H,11H2
InChIKeyJELAHDQPMBHMAI-UHFFFAOYSA-N
XLogP4.83
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluoroanilino)-6H-benzo[c][1]benzoxepin-11-one?
The IUPAC name of 3-(2,4-difluoroanilino)-6H-benzo[c][1]benzoxepin-11-one (CID 11962793) is 3-(2,4-difluoroanilino)-6H-benzo[c][1]benzoxepin-11-one.
What is the SMILES notation for 3-(2,4-difluoroanilino)-6H-benzo[c][1]benzoxepin-11-one?
The canonical SMILES for 3-(2,4-difluoroanilino)-6H-benzo[c][1]benzoxepin-11-one is O=C1c2ccccc2COc2cc(Nc3ccc(F)cc3F)ccc21.
What is the InChIKey of 3-(2,4-difluoroanilino)-6H-benzo[c][1]benzoxepin-11-one?
The InChIKey is JELAHDQPMBHMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F2NO2/c21-13-5-8-18(17(22)9-13)23-14-6-7-16-19(10-14)25-11-12-3-1-2-4-15(12)20(16)24/h1-10,23H,11H2.
What are the key properties of 3-(2,4-difluoroanilino)-6H-benzo[c][1]benzoxepin-11-one?
3-(2,4-difluoroanilino)-6H-benzo[c][1]benzoxepin-11-one has a molecular weight of 337.33 g/mol, XLogP of 4.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluoroanilino)-6H-benzo[c][1]benzoxepin-11-one is sourced from PubChem (CID 11962793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).