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

C21H17FN2O3 — CID 72713544

IUPAC3-(2-amino-4-fluoroanilino)-7-methoxy-6H-benzo[c][1]benzoxepin-11-one
SMILESCOc1cccc2c1COc1cc(Nc3ccc(F)cc3N)ccc1C2=O
InChIInChI=1S/C21H17FN2O3/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,11,23H2,1H3
InChIKeyDSOQXAWKLQXARN-UHFFFAOYSA-N
MW364.38 g/mol
LogP4.28
Rot. Bonds3

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

3-(2-amino-4-fluoroanilino)-7-methoxy-6H-benzo[c][1]benzoxepin-11-one (PubChem CID 72713544) has the molecular formula C21H17FN2O3 and a molecular weight of 364.38 g/mol. Its IUPAC name is 3-(2-amino-4-fluoroanilino)-7-methoxy-6H-benzo[c][1]benzoxepin-11-one.

Molecular Properties

Compound Name3-(2-amino-4-fluoroanilino)-7-methoxy-6H-benzo[c][1]benzoxepin-11-one
PubChem CID72713544
Molecular FormulaC21H17FN2O3
Molecular Weight364.38 g/mol
Exact Mass364.12
IUPAC Name3-(2-amino-4-fluoroanilino)-7-methoxy-6H-benzo[c][1]benzoxepin-11-one
SMILESCOc1cccc2c1COc1cc(Nc3ccc(F)cc3N)ccc1C2=O
InChIInChI=1S/C21H17FN2O3/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,11,23H2,1H3
InChIKeyDSOQXAWKLQXARN-UHFFFAOYSA-N
XLogP4.28
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-fluoroanilino)-7-methoxy-6H-benzo[c][1]benzoxepin-11-one?
The IUPAC name of 3-(2-amino-4-fluoroanilino)-7-methoxy-6H-benzo[c][1]benzoxepin-11-one (CID 72713544) is 3-(2-amino-4-fluoroanilino)-7-methoxy-6H-benzo[c][1]benzoxepin-11-one.
What is the SMILES notation for 3-(2-amino-4-fluoroanilino)-7-methoxy-6H-benzo[c][1]benzoxepin-11-one?
The canonical SMILES for 3-(2-amino-4-fluoroanilino)-7-methoxy-6H-benzo[c][1]benzoxepin-11-one is COc1cccc2c1COc1cc(Nc3ccc(F)cc3N)ccc1C2=O.
What is the InChIKey of 3-(2-amino-4-fluoroanilino)-7-methoxy-6H-benzo[c][1]benzoxepin-11-one?
The InChIKey is DSOQXAWKLQXARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O3/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,11,23H2,1H3.
What are the key properties of 3-(2-amino-4-fluoroanilino)-7-methoxy-6H-benzo[c][1]benzoxepin-11-one?
3-(2-amino-4-fluoroanilino)-7-methoxy-6H-benzo[c][1]benzoxepin-11-one has a molecular weight of 364.38 g/mol, XLogP of 4.28, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-fluoroanilino)-7-methoxy-6H-benzo[c][1]benzoxepin-11-one is sourced from PubChem (CID 72713544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).