3-(2,4-difluoroanilino)-9-(2-morpholin-4-ylethoxy)-6H-benzo[c][1]benzoxepin-11-one

C26H24F2N2O4 — CID 72713552

IUPAC3-(2,4-difluoroanilino)-9-(2-morpholin-4-ylethoxy)-6H-benzo[c][1]benzoxepin-11-one
SMILESO=C1c2cc(OCCN3CCOCC3)ccc2COc2cc(Nc3ccc(F)cc3F)ccc21
InChIInChI=1S/C26H24F2N2O4/c27-18-2-6-24(23(28)13-18)29-19-3-5-21-25(14-19)34-16-17-1-4-20(15-22(17)26(21)31)33-12-9-30-7-10-32-11-8-30/h1-6,13-15,29H,7-12,16H2
InChIKeyVYVSQBIAXPCOSO-UHFFFAOYSA-N
MW466.48 g/mol
LogP4.54
Rot. Bonds6

About 3-(2,4-difluoroanilino)-9-(2-morpholin-4-ylethoxy)-6H-benzo[c][1]benzoxepin-11-one

3-(2,4-difluoroanilino)-9-(2-morpholin-4-ylethoxy)-6H-benzo[c][1]benzoxepin-11-one (PubChem CID 72713552) has the molecular formula C26H24F2N2O4 and a molecular weight of 466.48 g/mol. Its IUPAC name is 3-(2,4-difluoroanilino)-9-(2-morpholin-4-ylethoxy)-6H-benzo[c][1]benzoxepin-11-one.

Molecular Properties

Compound Name3-(2,4-difluoroanilino)-9-(2-morpholin-4-ylethoxy)-6H-benzo[c][1]benzoxepin-11-one
PubChem CID72713552
Molecular FormulaC26H24F2N2O4
Molecular Weight466.48 g/mol
Exact Mass466.17
IUPAC Name3-(2,4-difluoroanilino)-9-(2-morpholin-4-ylethoxy)-6H-benzo[c][1]benzoxepin-11-one
SMILESO=C1c2cc(OCCN3CCOCC3)ccc2COc2cc(Nc3ccc(F)cc3F)ccc21
InChIInChI=1S/C26H24F2N2O4/c27-18-2-6-24(23(28)13-18)29-19-3-5-21-25(14-19)34-16-17-1-4-20(15-22(17)26(21)31)33-12-9-30-7-10-32-11-8-30/h1-6,13-15,29H,7-12,16H2
InChIKeyVYVSQBIAXPCOSO-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)-9-(2-morpholin-4-ylethoxy)-6H-benzo[c][1]benzoxepin-11-one?
The IUPAC name of 3-(2,4-difluoroanilino)-9-(2-morpholin-4-ylethoxy)-6H-benzo[c][1]benzoxepin-11-one (CID 72713552) is 3-(2,4-difluoroanilino)-9-(2-morpholin-4-ylethoxy)-6H-benzo[c][1]benzoxepin-11-one.
What is the SMILES notation for 3-(2,4-difluoroanilino)-9-(2-morpholin-4-ylethoxy)-6H-benzo[c][1]benzoxepin-11-one?
The canonical SMILES for 3-(2,4-difluoroanilino)-9-(2-morpholin-4-ylethoxy)-6H-benzo[c][1]benzoxepin-11-one is O=C1c2cc(OCCN3CCOCC3)ccc2COc2cc(Nc3ccc(F)cc3F)ccc21.
What is the InChIKey of 3-(2,4-difluoroanilino)-9-(2-morpholin-4-ylethoxy)-6H-benzo[c][1]benzoxepin-11-one?
The InChIKey is VYVSQBIAXPCOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N2O4/c27-18-2-6-24(23(28)13-18)29-19-3-5-21-25(14-19)34-16-17-1-4-20(15-22(17)26(21)31)33-12-9-30-7-10-32-11-8-30/h1-6,13-15,29H,7-12,16H2.
What are the key properties of 3-(2,4-difluoroanilino)-9-(2-morpholin-4-ylethoxy)-6H-benzo[c][1]benzoxepin-11-one?
3-(2,4-difluoroanilino)-9-(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)-9-(2-morpholin-4-ylethoxy)-6H-benzo[c][1]benzoxepin-11-one is sourced from PubChem (CID 72713552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).