8-(2,4-difluoroanilino)-5H-[1]benzoxepino[3,4-b]pyridin-11-one

C19H12F2N2O2 — CID 25257707

IUPAC8-(2,4-difluoroanilino)-5H-[1]benzoxepino[3,4-b]pyridin-11-one
SMILESO=C1c2ccc(Nc3ccc(F)cc3F)cc2OCc2ncccc21
InChIInChI=1S/C19H12F2N2O2/c20-11-3-6-16(15(21)8-11)23-12-4-5-14-18(9-12)25-10-17-13(19(14)24)2-1-7-22-17/h1-9,23H,10H2
InChIKeyMJIZBKQZRFWJJL-UHFFFAOYSA-N
MW338.31 g/mol
LogP4.23
Rot. Bonds2

About 8-(2,4-difluoroanilino)-5H-[1]benzoxepino[3,4-b]pyridin-11-one

8-(2,4-difluoroanilino)-5H-[1]benzoxepino[3,4-b]pyridin-11-one (PubChem CID 25257707) has the molecular formula C19H12F2N2O2 and a molecular weight of 338.31 g/mol. Its IUPAC name is 8-(2,4-difluoroanilino)-5H-[1]benzoxepino[3,4-b]pyridin-11-one.

Molecular Properties

Compound Name8-(2,4-difluoroanilino)-5H-[1]benzoxepino[3,4-b]pyridin-11-one
PubChem CID25257707
Molecular FormulaC19H12F2N2O2
Molecular Weight338.31 g/mol
Exact Mass338.09
IUPAC Name8-(2,4-difluoroanilino)-5H-[1]benzoxepino[3,4-b]pyridin-11-one
SMILESO=C1c2ccc(Nc3ccc(F)cc3F)cc2OCc2ncccc21
InChIInChI=1S/C19H12F2N2O2/c20-11-3-6-16(15(21)8-11)23-12-4-5-14-18(9-12)25-10-17-13(19(14)24)2-1-7-22-17/h1-9,23H,10H2
InChIKeyMJIZBKQZRFWJJL-UHFFFAOYSA-N
XLogP4.23
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(2,4-difluoroanilino)-5H-[1]benzoxepino[3,4-b]pyridin-11-one?
The IUPAC name of 8-(2,4-difluoroanilino)-5H-[1]benzoxepino[3,4-b]pyridin-11-one (CID 25257707) is 8-(2,4-difluoroanilino)-5H-[1]benzoxepino[3,4-b]pyridin-11-one.
What is the SMILES notation for 8-(2,4-difluoroanilino)-5H-[1]benzoxepino[3,4-b]pyridin-11-one?
The canonical SMILES for 8-(2,4-difluoroanilino)-5H-[1]benzoxepino[3,4-b]pyridin-11-one is O=C1c2ccc(Nc3ccc(F)cc3F)cc2OCc2ncccc21.
What is the InChIKey of 8-(2,4-difluoroanilino)-5H-[1]benzoxepino[3,4-b]pyridin-11-one?
The InChIKey is MJIZBKQZRFWJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F2N2O2/c20-11-3-6-16(15(21)8-11)23-12-4-5-14-18(9-12)25-10-17-13(19(14)24)2-1-7-22-17/h1-9,23H,10H2.
What are the key properties of 8-(2,4-difluoroanilino)-5H-[1]benzoxepino[3,4-b]pyridin-11-one?
8-(2,4-difluoroanilino)-5H-[1]benzoxepino[3,4-b]pyridin-11-one has a molecular weight of 338.31 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,4-difluoroanilino)-5H-[1]benzoxepino[3,4-b]pyridin-11-one is sourced from PubChem (CID 25257707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).