3-(2,4-difluoroanilino)-7-(2-morpholin-4-ylethoxy)-6H-benzo[c][1]benzoxepin-11-one

C26H24F2N2O4 — CID 72713545

IUPAC3-(2,4-difluoroanilino)-7-(2-morpholin-4-ylethoxy)-6H-benzo[c][1]benzoxepin-11-one
SMILESO=C1c2ccc(Nc3ccc(F)cc3F)cc2OCc2c(OCCN3CCOCC3)cccc21
InChIInChI=1S/C26H24F2N2O4/c27-17-4-7-23(22(28)14-17)29-18-5-6-20-25(15-18)34-16-21-19(26(20)31)2-1-3-24(21)33-13-10-30-8-11-32-12-9-30/h1-7,14-15,29H,8-13,16H2
InChIKeyBTRKVIIVKMTVNO-UHFFFAOYSA-N
MW466.48 g/mol
LogP4.54
Rot. Bonds6

About 3-(2,4-difluoroanilino)-7-(2-morpholin-4-ylethoxy)-6H-benzo[c][1]benzoxepin-11-one

3-(2,4-difluoroanilino)-7-(2-morpholin-4-ylethoxy)-6H-benzo[c][1]benzoxepin-11-one (PubChem CID 72713545) has the molecular formula C26H24F2N2O4 and a molecular weight of 466.48 g/mol. Its IUPAC name is 3-(2,4-difluoroanilino)-7-(2-morpholin-4-ylethoxy)-6H-benzo[c][1]benzoxepin-11-one.

Molecular Properties

Compound Name3-(2,4-difluoroanilino)-7-(2-morpholin-4-ylethoxy)-6H-benzo[c][1]benzoxepin-11-one
PubChem CID72713545
Molecular FormulaC26H24F2N2O4
Molecular Weight466.48 g/mol
Exact Mass466.17
IUPAC Name3-(2,4-difluoroanilino)-7-(2-morpholin-4-ylethoxy)-6H-benzo[c][1]benzoxepin-11-one
SMILESO=C1c2ccc(Nc3ccc(F)cc3F)cc2OCc2c(OCCN3CCOCC3)cccc21
InChIInChI=1S/C26H24F2N2O4/c27-17-4-7-23(22(28)14-17)29-18-5-6-20-25(15-18)34-16-21-19(26(20)31)2-1-3-24(21)33-13-10-30-8-11-32-12-9-30/h1-7,14-15,29H,8-13,16H2
InChIKeyBTRKVIIVKMTVNO-UHFFFAOYSA-N
XLogP4.54
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.48
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluoroanilino)-7-(2-morpholin-4-ylethoxy)-6H-benzo[c][1]benzoxepin-11-one?
The IUPAC name of 3-(2,4-difluoroanilino)-7-(2-morpholin-4-ylethoxy)-6H-benzo[c][1]benzoxepin-11-one (CID 72713545) is 3-(2,4-difluoroanilino)-7-(2-morpholin-4-ylethoxy)-6H-benzo[c][1]benzoxepin-11-one.
What is the SMILES notation for 3-(2,4-difluoroanilino)-7-(2-morpholin-4-ylethoxy)-6H-benzo[c][1]benzoxepin-11-one?
The canonical SMILES for 3-(2,4-difluoroanilino)-7-(2-morpholin-4-ylethoxy)-6H-benzo[c][1]benzoxepin-11-one is O=C1c2ccc(Nc3ccc(F)cc3F)cc2OCc2c(OCCN3CCOCC3)cccc21.
What is the InChIKey of 3-(2,4-difluoroanilino)-7-(2-morpholin-4-ylethoxy)-6H-benzo[c][1]benzoxepin-11-one?
The InChIKey is BTRKVIIVKMTVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N2O4/c27-17-4-7-23(22(28)14-17)29-18-5-6-20-25(15-18)34-16-21-19(26(20)31)2-1-3-24(21)33-13-10-30-8-11-32-12-9-30/h1-7,14-15,29H,8-13,16H2.
What are the key properties of 3-(2,4-difluoroanilino)-7-(2-morpholin-4-ylethoxy)-6H-benzo[c][1]benzoxepin-11-one?
3-(2,4-difluoroanilino)-7-(2-morpholin-4-ylethoxy)-6H-benzo[c][1]benzoxepin-11-one has a molecular weight of 466.48 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluoroanilino)-7-(2-morpholin-4-ylethoxy)-6H-benzo[c][1]benzoxepin-11-one is sourced from PubChem (CID 72713545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).