3-(2-amino-4-fluoroanilino)-6H-benzo[b][1]benzoxepin-5-one

C20H15FN2O2 — CID 46888503

IUPAC3-(2-amino-4-fluoroanilino)-6H-benzo[b][1]benzoxepin-5-one
SMILESNc1cc(F)ccc1Nc1ccc2c(c1)C(=O)Cc1ccccc1O2
InChIInChI=1S/C20H15FN2O2/c21-13-5-7-17(16(22)10-13)23-14-6-8-20-15(11-14)18(24)9-12-3-1-2-4-19(12)25-20/h1-8,10-11,23H,9,22H2
InChIKeyXCWXOLLBJVBIDG-UHFFFAOYSA-N
MW334.35 g/mol
LogP4.68
Rot. Bonds2

About 3-(2-amino-4-fluoroanilino)-6H-benzo[b][1]benzoxepin-5-one

3-(2-amino-4-fluoroanilino)-6H-benzo[b][1]benzoxepin-5-one (PubChem CID 46888503) has the molecular formula C20H15FN2O2 and a molecular weight of 334.35 g/mol. Its IUPAC name is 3-(2-amino-4-fluoroanilino)-6H-benzo[b][1]benzoxepin-5-one.

Molecular Properties

Compound Name3-(2-amino-4-fluoroanilino)-6H-benzo[b][1]benzoxepin-5-one
PubChem CID46888503
Molecular FormulaC20H15FN2O2
Molecular Weight334.35 g/mol
Exact Mass334.11
IUPAC Name3-(2-amino-4-fluoroanilino)-6H-benzo[b][1]benzoxepin-5-one
SMILESNc1cc(F)ccc1Nc1ccc2c(c1)C(=O)Cc1ccccc1O2
InChIInChI=1S/C20H15FN2O2/c21-13-5-7-17(16(22)10-13)23-14-6-8-20-15(11-14)18(24)9-12-3-1-2-4-19(12)25-20/h1-8,10-11,23H,9,22H2
InChIKeyXCWXOLLBJVBIDG-UHFFFAOYSA-N
XLogP4.68
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-Amino-phenylamino)-6H-dibenzo[b,e]oxepin-11-one
CID 11962713
3-(2-Amino-4-fluoro-phenylamino)-6H-dibenzo[b,e]oxepin-11-one
CID 16099364
N-[4-oxo-2-[4-(trifluoromethyl)phenyl]chromen-6-yl]acetamide
CID 49864147
N-(3-acetylphenyl)-2-[(4-fluorophenyl)methoxy]benzamide
CID 2428269
9-amino-3-(2-amino-4-fluoroanilino)-6H-benzo[c][1]benzoxepin-11-one
CID 72713777
9-amino-3-(2-aminoanilino)-6H-benzo[c][1]benzoxepin-11-one
CID 72713778
9-amino-3-(2-fluoroanilino)-6H-benzo[c][1]benzoxepin-11-one
CID 72713780
9-amino-3-(4-fluoroanilino)-6H-benzo[c][1]benzoxepin-11-one
CID 72713781
9-amino-3-(2,4,5-trifluoroanilino)-6H-benzo[c][1]benzoxepin-11-one
CID 72713782
9-amino-3-(2,4-difluoroanilino)-6H-benzo[c][1]benzoxepin-11-one
CID 72714213
N-[4-oxo-2-[3-(trifluoromethyl)phenyl]chromen-6-yl]acetamide
CID 49864137
8-(2-aminoanilino)-6H-benzo[c][1]benzoxepin-11-one
CID 11962205

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-fluoroanilino)-6H-benzo[b][1]benzoxepin-5-one?
The IUPAC name of 3-(2-amino-4-fluoroanilino)-6H-benzo[b][1]benzoxepin-5-one (CID 46888503) is 3-(2-amino-4-fluoroanilino)-6H-benzo[b][1]benzoxepin-5-one.
What is the SMILES notation for 3-(2-amino-4-fluoroanilino)-6H-benzo[b][1]benzoxepin-5-one?
The canonical SMILES for 3-(2-amino-4-fluoroanilino)-6H-benzo[b][1]benzoxepin-5-one is Nc1cc(F)ccc1Nc1ccc2c(c1)C(=O)Cc1ccccc1O2.
What is the InChIKey of 3-(2-amino-4-fluoroanilino)-6H-benzo[b][1]benzoxepin-5-one?
The InChIKey is XCWXOLLBJVBIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2O2/c21-13-5-7-17(16(22)10-13)23-14-6-8-20-15(11-14)18(24)9-12-3-1-2-4-19(12)25-20/h1-8,10-11,23H,9,22H2.
What are the key properties of 3-(2-amino-4-fluoroanilino)-6H-benzo[b][1]benzoxepin-5-one?
3-(2-amino-4-fluoroanilino)-6H-benzo[b][1]benzoxepin-5-one has a molecular weight of 334.35 g/mol, XLogP of 4.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-fluoroanilino)-6H-benzo[b][1]benzoxepin-5-one is sourced from PubChem (CID 46888503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).