5-[(E)-(9-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one

C22H15FN2O2 — CID 59770527

IUPAC5-[(E)-(9-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(/C=C3\c4cc(F)ccc4COc4ccccc43)cc2[nH]1
InChIInChI=1S/C22H15FN2O2/c23-15-7-6-14-12-27-21-4-2-1-3-16(21)18(17(14)11-15)9-13-5-8-19-20(10-13)25-22(26)24-19/h1-11H,12H2,(H2,24,25,26)/b18-9-
InChIKeyPGSOFGCRSSZUFX-NVMNQCDNSA-N
MW358.37 g/mol
LogP4.48
Rot. Bonds1

About 5-[(E)-(9-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one

5-[(E)-(9-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 59770527) has the molecular formula C22H15FN2O2 and a molecular weight of 358.37 g/mol. Its IUPAC name is 5-[(E)-(9-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[(E)-(9-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID59770527
Molecular FormulaC22H15FN2O2
Molecular Weight358.37 g/mol
Exact Mass358.11
IUPAC Name5-[(E)-(9-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(/C=C3\c4cc(F)ccc4COc4ccccc43)cc2[nH]1
InChIInChI=1S/C22H15FN2O2/c23-15-7-6-14-12-27-21-4-2-1-3-16(21)18(17(14)11-15)9-13-5-8-19-20(10-13)25-22(26)24-19/h1-11H,12H2,(H2,24,25,26)/b18-9-
InChIKeyPGSOFGCRSSZUFX-NVMNQCDNSA-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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Related Compounds

5-[(Z)-(6-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]-1,3-dihydrobenzimidazol-2-one
CID 59770114
5-[(E)-(6-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]-1,3-dihydrobenzimidazol-2-one
CID 59770465
5-[(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one
CID 68889701
N-[3-[(Z)-(9-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]methanesulfonamide
CID 59770188
6-[(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-one
CID 68511030
5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dimethylbenzimidazol-2-one
CID 59770541
7-[(E)-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1H-quinolin-2-one
CID 67561298
6-[(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]-1H-benzimidazol-2-one
CID 72812892
3-(1-ethylpiperidin-4-yl)-6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1H-benzimidazol-2-one
CID 11454182
ethane;3-[1-(ethylamino)pentan-3-yl]-6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1H-benzimidazol-2-one
CID 143075593
6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1'-methylspiro[1H-indole-3,4'-piperidine]-2-one
CID 127029883
3-[(3R)-1-ethylpyrrolidin-3-yl]-6-[(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1H-benzimidazol-2-one
CID 91246837

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-(9-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[(E)-(9-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one (CID 59770527) is 5-[(E)-(9-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[(E)-(9-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[(E)-(9-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2ccc(/C=C3\c4cc(F)ccc4COc4ccccc43)cc2[nH]1.
What is the InChIKey of 5-[(E)-(9-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is PGSOFGCRSSZUFX-NVMNQCDNSA-N. The full InChI is InChI=1S/C22H15FN2O2/c23-15-7-6-14-12-27-21-4-2-1-3-16(21)18(17(14)11-15)9-13-5-8-19-20(10-13)25-22(26)24-19/h1-11H,12H2,(H2,24,25,26)/b18-9-.
What are the key properties of 5-[(E)-(9-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one?
5-[(E)-(9-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)-(9-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 59770527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).