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

C24H19FN2O2 — CID 59770541

IUPAC5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc21
InChIInChI=1S/C24H19FN2O2/c1-26-21-10-7-15(12-22(21)27(2)24(26)28)11-20-18-6-4-3-5-16(18)14-29-23-13-17(25)8-9-19(20)23/h3-13H,14H2,1-2H3/b20-11+
InChIKeyQYQMEUOIXVWCPK-RGVLZGJSSA-N
MW386.43 g/mol
LogP4.50
Rot. Bonds1

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

5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 59770541) has the molecular formula C24H19FN2O2 and a molecular weight of 386.43 g/mol. Its IUPAC name is 5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dimethylbenzimidazol-2-one
PubChem CID59770541
Molecular FormulaC24H19FN2O2
Molecular Weight386.43 g/mol
Exact Mass386.14
IUPAC Name5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc21
InChIInChI=1S/C24H19FN2O2/c1-26-21-10-7-15(12-22(21)27(2)24(26)28)11-20-18-6-4-3-5-16(18)14-29-23-13-17(25)8-9-19(20)23/h3-13H,14H2,1-2H3/b20-11+
InChIKeyQYQMEUOIXVWCPK-RGVLZGJSSA-N
XLogP4.50
TPSA36.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

6-[(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-one
CID 68511030
6-[(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]-1H-benzimidazol-2-one
CID 72812892
6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1'-methylspiro[1H-indole-3,4'-piperidine]-2-one
CID 127029883
3-(1-ethylpiperidin-4-yl)-6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1H-benzimidazol-2-one
CID 11454182
3-[(3R)-1-ethylpyrrolidin-3-yl]-6-[(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1H-benzimidazol-2-one
CID 91246837
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
N-[3-[(Z)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]sulfamoyl chloride
CID 142906810
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
5-[(E)-(9-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one
CID 59770527
6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-[1-[(2R)-1-morpholin-4-ylpropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 68513549
6-[(E)-(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(3-morpholin-4-ylpropyl)-1H-benzimidazol-2-one
CID 10323817
1-[(2R)-1-[2-ethoxyethyl(methyl)amino]propan-2-yl]-5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-2-amine
CID 67574464

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dimethylbenzimidazol-2-one (CID 59770541) is 5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dimethylbenzimidazol-2-one is Cn1c(=O)n(C)c2cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc21.
What is the InChIKey of 5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is QYQMEUOIXVWCPK-RGVLZGJSSA-N. The full InChI is InChI=1S/C24H19FN2O2/c1-26-21-10-7-15(12-22(21)27(2)24(26)28)11-20-18-6-4-3-5-16(18)14-29-23-13-17(25)8-9-19(20)23/h3-13H,14H2,1-2H3/b20-11+.
What are the key properties of 5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dimethylbenzimidazol-2-one?
5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 386.43 g/mol, XLogP of 4.50, 1 rotatable bonds, 0 hydrogen bond donors, and 4 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-dimethylbenzimidazol-2-one is sourced from PubChem (CID 59770541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).