[5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1-(4-methylpiperazin-1-yl)benzimidazol-2-yl]cyanamide

C28H25FN6O — CID 87361539

IUPAC[5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1-(4-methylpiperazin-1-yl)benzimidazol-2-yl]cyanamide
SMILESCN1CCN(n2c(NC#N)nc3cc(/C=C4\c5ccccc5COc5cc(F)ccc54)ccc32)CC1
InChIInChI=1S/C28H25FN6O/c1-33-10-12-34(13-11-33)35-26-9-6-19(15-25(26)32-28(35)31-18-30)14-24-22-5-3-2-4-20(22)17-36-27-16-21(29)7-8-23(24)27/h2-9,14-16H,10-13,17H2,1H3,(H,31,32)/b24-14+
InChIKeyLOUAKMSOBRCDOQ-ZVHZXABRSA-N
MW480.55 g/mol
LogP4.43
Rot. Bonds3

About [5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1-(4-methylpiperazin-1-yl)benzimidazol-2-yl]cyanamide

[5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1-(4-methylpiperazin-1-yl)benzimidazol-2-yl]cyanamide (PubChem CID 87361539) has the molecular formula C28H25FN6O and a molecular weight of 480.55 g/mol. Its IUPAC name is [5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1-(4-methylpiperazin-1-yl)benzimidazol-2-yl]cyanamide.

Molecular Properties

Compound Name[5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1-(4-methylpiperazin-1-yl)benzimidazol-2-yl]cyanamide
PubChem CID87361539
Molecular FormulaC28H25FN6O
Molecular Weight480.55 g/mol
Exact Mass480.21
IUPAC Name[5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1-(4-methylpiperazin-1-yl)benzimidazol-2-yl]cyanamide
SMILESCN1CCN(n2c(NC#N)nc3cc(/C=C4\c5ccccc5COc5cc(F)ccc54)ccc32)CC1
InChIInChI=1S/C28H25FN6O/c1-33-10-12-34(13-11-33)35-26-9-6-19(15-25(26)32-28(35)31-18-30)14-24-22-5-3-2-4-20(22)17-36-27-16-21(29)7-8-23(24)27/h2-9,14-16H,10-13,17H2,1H3,(H,31,32)/b24-14+
InChIKeyLOUAKMSOBRCDOQ-ZVHZXABRSA-N
XLogP4.43
TPSA69.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

Ly-2623091
CID 42636651
7-(2,6-dimethylphenyl)-5-methyl-N-(4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)benzo[e][1,2,4]triazin-3-amine
CID 11719421
2-(4-(2-(2-fluoro-6-methoxyphenyl)-7-methyl-1H-benzo[d]imidazol-5-yl)piperidin-1-yl)-N-methylethanamine
CID 45487323
2-(4-(2-(4-fluoro-2-methoxyphenyl)-7-methyl-1H-benzo[d]imidazol-5-yl)piperidin-1-yl)-N-methylethanamine
CID 45487347
[5-[(E)-(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1-[(2R)-1-morpholin-4-ylpropan-2-yl]benzimidazol-2-yl]cyanamide
CID 57748780
[5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1-[(2R)-1-morpholin-4-ylpropan-2-yl]benzimidazol-2-yl]cyanamide
CID 57748781
[1-[(7S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-[(E)-(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-2-yl]cyanamide
CID 57748790
7-(2,6-dimethylphenyl)-N-(4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)benzo[e][1,2,4]triazin-3-amine
CID 11524973
7-(2,6-dimethylphenyl)-5-methyl-N-(3-(2-(pyrrolidin-1-yl)ethoxy)phenyl)benzo[e][1,2,4]triazin-3-amine
CID 11554258
7-(2,6-dimethylphenyl)-5-methyl-N-(4-(3-(pyrrolidin-1-yl)propoxy)phenyl)benzo[e][1,2,4]triazin-3-amine
CID 11626891
5-methyl-7-phenyl-N-(4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)benzo[e][1,2,4]triazin-3-amine
CID 24823072
7-(2,6-dimethylphenyl)-6-methyl-N-(4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)benzo[e][1,2,4]triazin-3-amine
CID 44425265

Frequently Asked Questions

What is the IUPAC name of [5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1-(4-methylpiperazin-1-yl)benzimidazol-2-yl]cyanamide?
The IUPAC name of [5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1-(4-methylpiperazin-1-yl)benzimidazol-2-yl]cyanamide (CID 87361539) is [5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1-(4-methylpiperazin-1-yl)benzimidazol-2-yl]cyanamide.
What is the SMILES notation for [5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1-(4-methylpiperazin-1-yl)benzimidazol-2-yl]cyanamide?
The canonical SMILES for [5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1-(4-methylpiperazin-1-yl)benzimidazol-2-yl]cyanamide is CN1CCN(n2c(NC#N)nc3cc(/C=C4\c5ccccc5COc5cc(F)ccc54)ccc32)CC1.
What is the InChIKey of [5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1-(4-methylpiperazin-1-yl)benzimidazol-2-yl]cyanamide?
The InChIKey is LOUAKMSOBRCDOQ-ZVHZXABRSA-N. The full InChI is InChI=1S/C28H25FN6O/c1-33-10-12-34(13-11-33)35-26-9-6-19(15-25(26)32-28(35)31-18-30)14-24-22-5-3-2-4-20(22)17-36-27-16-21(29)7-8-23(24)27/h2-9,14-16H,10-13,17H2,1H3,(H,31,32)/b24-14+.
What are the key properties of [5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1-(4-methylpiperazin-1-yl)benzimidazol-2-yl]cyanamide?
[5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1-(4-methylpiperazin-1-yl)benzimidazol-2-yl]cyanamide has a molecular weight of 480.55 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 7 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-(4-methylpiperazin-1-yl)benzimidazol-2-yl]cyanamide is sourced from PubChem (CID 87361539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).