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

C21H15F2NO3 — CID 72713331

IUPAC3-(2,4-difluoroanilino)-7-methoxy-6H-benzo[c][1]benzoxepin-11-one
SMILESCOc1cccc2c1COc1cc(Nc3ccc(F)cc3F)ccc1C2=O
InChIInChI=1S/C21H15F2NO3/c1-26-19-4-2-3-14-16(19)11-27-20-10-13(6-7-15(20)21(14)25)24-18-8-5-12(22)9-17(18)23/h2-10,24H,11H2,1H3
InChIKeyCTFSFDGNZGTSTG-UHFFFAOYSA-N
MW367.35 g/mol
LogP4.84
Rot. Bonds3

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

3-(2,4-difluoroanilino)-7-methoxy-6H-benzo[c][1]benzoxepin-11-one (PubChem CID 72713331) has the molecular formula C21H15F2NO3 and a molecular weight of 367.35 g/mol. Its IUPAC name is 3-(2,4-difluoroanilino)-7-methoxy-6H-benzo[c][1]benzoxepin-11-one.

Molecular Properties

Compound Name3-(2,4-difluoroanilino)-7-methoxy-6H-benzo[c][1]benzoxepin-11-one
PubChem CID72713331
Molecular FormulaC21H15F2NO3
Molecular Weight367.35 g/mol
Exact Mass367.10
IUPAC Name3-(2,4-difluoroanilino)-7-methoxy-6H-benzo[c][1]benzoxepin-11-one
SMILESCOc1cccc2c1COc1cc(Nc3ccc(F)cc3F)ccc1C2=O
InChIInChI=1S/C21H15F2NO3/c1-26-19-4-2-3-14-16(19)11-27-20-10-13(6-7-15(20)21(14)25)24-18-8-5-12(22)9-17(18)23/h2-10,24H,11H2,1H3
InChIKeyCTFSFDGNZGTSTG-UHFFFAOYSA-N
XLogP4.84
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(2,4-difluoroanilino)-7-methoxy-6H-benzo[c][1]benzoxepin-11-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluoroanilino)-7-methoxy-6H-benzo[c][1]benzoxepin-11-one?
The IUPAC name of 3-(2,4-difluoroanilino)-7-methoxy-6H-benzo[c][1]benzoxepin-11-one (CID 72713331) is 3-(2,4-difluoroanilino)-7-methoxy-6H-benzo[c][1]benzoxepin-11-one.
What is the SMILES notation for 3-(2,4-difluoroanilino)-7-methoxy-6H-benzo[c][1]benzoxepin-11-one?
The canonical SMILES for 3-(2,4-difluoroanilino)-7-methoxy-6H-benzo[c][1]benzoxepin-11-one is COc1cccc2c1COc1cc(Nc3ccc(F)cc3F)ccc1C2=O.
What is the InChIKey of 3-(2,4-difluoroanilino)-7-methoxy-6H-benzo[c][1]benzoxepin-11-one?
The InChIKey is CTFSFDGNZGTSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2NO3/c1-26-19-4-2-3-14-16(19)11-27-20-10-13(6-7-15(20)21(14)25)24-18-8-5-12(22)9-17(18)23/h2-10,24H,11H2,1H3.
What are the key properties of 3-(2,4-difluoroanilino)-7-methoxy-6H-benzo[c][1]benzoxepin-11-one?
3-(2,4-difluoroanilino)-7-methoxy-6H-benzo[c][1]benzoxepin-11-one has a molecular weight of 367.35 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluoroanilino)-7-methoxy-6H-benzo[c][1]benzoxepin-11-one is sourced from PubChem (CID 72713331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).