5-[(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one

C22H14F2N2O2 — CID 68889701

IUPAC5-[(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(C=C3c4ccc(F)cc4OCc4c(F)cccc43)cc2[nH]1
InChIInChI=1S/C22H14F2N2O2/c23-13-5-6-15-16(8-12-4-7-19-20(9-12)26-22(27)25-19)14-2-1-3-18(24)17(14)11-28-21(15)10-13/h1-10H,11H2,(H2,25,26,27)
InChIKeyAMSZWFLUHITMNU-UHFFFAOYSA-N
MW376.36 g/mol
LogP4.62
Rot. Bonds1

About 5-[(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one

5-[(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 68889701) has the molecular formula C22H14F2N2O2 and a molecular weight of 376.36 g/mol. Its IUPAC name is 5-[(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID68889701
Molecular FormulaC22H14F2N2O2
Molecular Weight376.36 g/mol
Exact Mass376.10
IUPAC Name5-[(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(C=C3c4ccc(F)cc4OCc4c(F)cccc43)cc2[nH]1
InChIInChI=1S/C22H14F2N2O2/c23-13-5-6-15-16(8-12-4-7-19-20(9-12)26-22(27)25-19)14-2-1-3-18(24)17(14)11-28-21(15)10-13/h1-10H,11H2,(H2,25,26,27)
InChIKeyAMSZWFLUHITMNU-UHFFFAOYSA-N
XLogP4.62
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 54.62
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-[(E)-(9-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one
CID 59770527
6-[(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(1-ethylpiperidin-4-yl)-1H-benzimidazol-2-one
CID 72835860
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
(3R,4R)-4-[2-amino-5-[(E)-(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-1-yl]-1-methylpyrrolidin-3-ol
CID 67574376
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
6-[(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-[(3R)-pyrrolidin-3-yl]-1H-benzimidazol-2-one
CID 91221560
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
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl)-6-[(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1H-benzimidazol-2-one
CID 75229636
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

Frequently Asked Questions

What is the IUPAC name of 5-[(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one (CID 68889701) is 5-[(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2ccc(C=C3c4ccc(F)cc4OCc4c(F)cccc43)cc2[nH]1.
What is the InChIKey of 5-[(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is AMSZWFLUHITMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F2N2O2/c23-13-5-6-15-16(8-12-4-7-19-20(9-12)26-22(27)25-19)14-2-1-3-18(24)17(14)11-28-21(15)10-13/h1-10H,11H2,(H2,25,26,27).
What are the key properties of 5-[(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one?
5-[(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 376.36 g/mol, XLogP of 4.62, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 68889701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).