6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-4H-1,4-benzoxazin-3-one

C23H16FNO3 — CID 118796369

IUPAC6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(/C=C3\c4ccccc4COc4cc(F)ccc43)cc2N1
InChIInChI=1S/C23H16FNO3/c24-16-6-7-18-19(17-4-2-1-3-15(17)12-27-22(18)11-16)9-14-5-8-21-20(10-14)25-23(26)13-28-21/h1-11H,12-13H2,(H,25,26)/b19-9+
InChIKeyIGQHIUNZKLGBMZ-DJKKODMXSA-N
MW373.38 g/mol
LogP4.64
Rot. Bonds1

About 6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-4H-1,4-benzoxazin-3-one

6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 118796369) has the molecular formula C23H16FNO3 and a molecular weight of 373.38 g/mol. Its IUPAC name is 6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-4H-1,4-benzoxazin-3-one
PubChem CID118796369
Molecular FormulaC23H16FNO3
Molecular Weight373.38 g/mol
Exact Mass373.11
IUPAC Name6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(/C=C3\c4ccccc4COc4cc(F)ccc43)cc2N1
InChIInChI=1S/C23H16FNO3/c24-16-6-7-18-19(17-4-2-1-3-15(17)12-27-22(18)11-16)9-14-5-8-21-20(10-14)25-23(26)13-28-21/h1-11H,12-13H2,(H,25,26)/b19-9+
InChIKeyIGQHIUNZKLGBMZ-DJKKODMXSA-N
XLogP4.64
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-4H-1,4-benzoxazin-3-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 6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-4H-1,4-benzoxazin-3-one (CID 118796369) is 6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(/C=C3\c4ccccc4COc4cc(F)ccc43)cc2N1.
What is the InChIKey of 6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is IGQHIUNZKLGBMZ-DJKKODMXSA-N. The full InChI is InChI=1S/C23H16FNO3/c24-16-6-7-18-19(17-4-2-1-3-15(17)12-27-22(18)11-16)9-14-5-8-21-20(10-14)25-23(26)13-28-21/h1-11H,12-13H2,(H,25,26)/b19-9+.
What are the key properties of 6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-4H-1,4-benzoxazin-3-one?
6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 373.38 g/mol, XLogP of 4.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 118796369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).