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

C20H14F2N2O2 — CID 72714213

IUPAC9-amino-3-(2,4-difluoroanilino)-6H-benzo[c][1]benzoxepin-11-one
SMILESNc1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1OC2
InChIInChI=1S/C20H14F2N2O2/c21-12-2-6-18(17(22)7-12)24-14-4-5-15-19(9-14)26-10-11-1-3-13(23)8-16(11)20(15)25/h1-9,24H,10,23H2
InChIKeyDRQUHHUIFKHZRO-UHFFFAOYSA-N
MW352.34 g/mol
LogP4.41
Rot. Bonds2

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

9-amino-3-(2,4-difluoroanilino)-6H-benzo[c][1]benzoxepin-11-one (PubChem CID 72714213) has the molecular formula C20H14F2N2O2 and a molecular weight of 352.34 g/mol. Its IUPAC name is 9-amino-3-(2,4-difluoroanilino)-6H-benzo[c][1]benzoxepin-11-one.

Molecular Properties

Compound Name9-amino-3-(2,4-difluoroanilino)-6H-benzo[c][1]benzoxepin-11-one
PubChem CID72714213
Molecular FormulaC20H14F2N2O2
Molecular Weight352.34 g/mol
Exact Mass352.10
IUPAC Name9-amino-3-(2,4-difluoroanilino)-6H-benzo[c][1]benzoxepin-11-one
SMILESNc1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1OC2
InChIInChI=1S/C20H14F2N2O2/c21-12-2-6-18(17(22)7-12)24-14-4-5-15-19(9-14)26-10-11-1-3-13(23)8-16(11)20(15)25/h1-9,24H,10,23H2
InChIKeyDRQUHHUIFKHZRO-UHFFFAOYSA-N
XLogP4.41
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-amino-3-(2,4-difluoroanilino)-6H-benzo[c][1]benzoxepin-11-one?
The IUPAC name of 9-amino-3-(2,4-difluoroanilino)-6H-benzo[c][1]benzoxepin-11-one (CID 72714213) is 9-amino-3-(2,4-difluoroanilino)-6H-benzo[c][1]benzoxepin-11-one.
What is the SMILES notation for 9-amino-3-(2,4-difluoroanilino)-6H-benzo[c][1]benzoxepin-11-one?
The canonical SMILES for 9-amino-3-(2,4-difluoroanilino)-6H-benzo[c][1]benzoxepin-11-one is Nc1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1OC2.
What is the InChIKey of 9-amino-3-(2,4-difluoroanilino)-6H-benzo[c][1]benzoxepin-11-one?
The InChIKey is DRQUHHUIFKHZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N2O2/c21-12-2-6-18(17(22)7-12)24-14-4-5-15-19(9-14)26-10-11-1-3-13(23)8-16(11)20(15)25/h1-9,24H,10,23H2.
What are the key properties of 9-amino-3-(2,4-difluoroanilino)-6H-benzo[c][1]benzoxepin-11-one?
9-amino-3-(2,4-difluoroanilino)-6H-benzo[c][1]benzoxepin-11-one has a molecular weight of 352.34 g/mol, XLogP of 4.41, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-3-(2,4-difluoroanilino)-6H-benzo[c][1]benzoxepin-11-one is sourced from PubChem (CID 72714213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).