5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one

C22H15FN2O2 — CID 10428464

IUPAC5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(/C=C3\c4ccccc4COc4cc(F)ccc43)cc2[nH]1
InChIInChI=1S/C22H15FN2O2/c23-15-6-7-17-18(9-13-5-8-19-20(10-13)25-22(26)24-19)16-4-2-1-3-14(16)12-27-21(17)11-15/h1-11H,12H2,(H2,24,25,26)/b18-9+
InChIKeyVVDCAXNCFQUBMK-GIJQJNRQSA-N
MW358.37 g/mol
LogP4.48
Rot. Bonds1

About 5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one

5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 10428464) has the molecular formula C22H15FN2O2 and a molecular weight of 358.37 g/mol. Its IUPAC name is 5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID10428464
Molecular FormulaC22H15FN2O2
Molecular Weight358.37 g/mol
Exact Mass358.11
IUPAC Name5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(/C=C3\c4ccccc4COc4cc(F)ccc43)cc2[nH]1
InChIInChI=1S/C22H15FN2O2/c23-15-6-7-17-18(9-13-5-8-19-20(10-13)25-22(26)24-19)16-4-2-1-3-14(16)12-27-21(17)11-15/h1-11H,12H2,(H2,24,25,26)/b18-9+
InChIKeyVVDCAXNCFQUBMK-GIJQJNRQSA-N
XLogP4.48
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one (CID 10428464) is 5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2ccc(/C=C3\c4ccccc4COc4cc(F)ccc43)cc2[nH]1.
What is the InChIKey of 5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is VVDCAXNCFQUBMK-GIJQJNRQSA-N. The full InChI is InChI=1S/C22H15FN2O2/c23-15-6-7-17-18(9-13-5-8-19-20(10-13)25-22(26)24-19)16-4-2-1-3-14(16)12-27-21(17)11-15/h1-11H,12H2,(H2,24,25,26)/b18-9+.
What are the key properties of 5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one?
5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 358.37 g/mol, XLogP of 4.48, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 10428464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).