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

C25H20F2N2O4 — CID 166588001

IUPAC3-(2,4-difluoroanilino)-9-(morpholine-4-carbonyl)-6H-benzo[c][1]benzoxepin-11-one
SMILESO=C1c2cc(C(=O)N3CCOCC3)ccc2COc2cc(Nc3ccc(F)cc3F)ccc21
InChIInChI=1S/C25H20F2N2O4/c26-17-3-6-22(21(27)12-17)28-18-4-5-19-23(13-18)33-14-16-2-1-15(11-20(16)24(19)30)25(31)29-7-9-32-10-8-29/h1-6,11-13,28H,7-10,14H2
InChIKeyWTUWFULDYAFDRJ-UHFFFAOYSA-N
MW450.44 g/mol
LogP4.30
Rot. Bonds3

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

3-(2,4-difluoroanilino)-9-(morpholine-4-carbonyl)-6H-benzo[c][1]benzoxepin-11-one (PubChem CID 166588001) has the molecular formula C25H20F2N2O4 and a molecular weight of 450.44 g/mol. Its IUPAC name is 3-(2,4-difluoroanilino)-9-(morpholine-4-carbonyl)-6H-benzo[c][1]benzoxepin-11-one.

Molecular Properties

Compound Name3-(2,4-difluoroanilino)-9-(morpholine-4-carbonyl)-6H-benzo[c][1]benzoxepin-11-one
PubChem CID166588001
Molecular FormulaC25H20F2N2O4
Molecular Weight450.44 g/mol
Exact Mass450.14
IUPAC Name3-(2,4-difluoroanilino)-9-(morpholine-4-carbonyl)-6H-benzo[c][1]benzoxepin-11-one
SMILESO=C1c2cc(C(=O)N3CCOCC3)ccc2COc2cc(Nc3ccc(F)cc3F)ccc21
InChIInChI=1S/C25H20F2N2O4/c26-17-3-6-22(21(27)12-17)28-18-4-5-19-23(13-18)33-14-16-2-1-15(11-20(16)24(19)30)25(31)29-7-9-32-10-8-29/h1-6,11-13,28H,7-10,14H2
InChIKeyWTUWFULDYAFDRJ-UHFFFAOYSA-N
XLogP4.30
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluoroanilino)-9-(morpholine-4-carbonyl)-6H-benzo[c][1]benzoxepin-11-one?
The IUPAC name of 3-(2,4-difluoroanilino)-9-(morpholine-4-carbonyl)-6H-benzo[c][1]benzoxepin-11-one (CID 166588001) is 3-(2,4-difluoroanilino)-9-(morpholine-4-carbonyl)-6H-benzo[c][1]benzoxepin-11-one.
What is the SMILES notation for 3-(2,4-difluoroanilino)-9-(morpholine-4-carbonyl)-6H-benzo[c][1]benzoxepin-11-one?
The canonical SMILES for 3-(2,4-difluoroanilino)-9-(morpholine-4-carbonyl)-6H-benzo[c][1]benzoxepin-11-one is O=C1c2cc(C(=O)N3CCOCC3)ccc2COc2cc(Nc3ccc(F)cc3F)ccc21.
What is the InChIKey of 3-(2,4-difluoroanilino)-9-(morpholine-4-carbonyl)-6H-benzo[c][1]benzoxepin-11-one?
The InChIKey is WTUWFULDYAFDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N2O4/c26-17-3-6-22(21(27)12-17)28-18-4-5-19-23(13-18)33-14-16-2-1-15(11-20(16)24(19)30)25(31)29-7-9-32-10-8-29/h1-6,11-13,28H,7-10,14H2.
What are the key properties of 3-(2,4-difluoroanilino)-9-(morpholine-4-carbonyl)-6H-benzo[c][1]benzoxepin-11-one?
3-(2,4-difluoroanilino)-9-(morpholine-4-carbonyl)-6H-benzo[c][1]benzoxepin-11-one has a molecular weight of 450.44 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluoroanilino)-9-(morpholine-4-carbonyl)-6H-benzo[c][1]benzoxepin-11-one is sourced from PubChem (CID 166588001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).