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

C28H24FN5O2 — CID 42642501

IUPAC[5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1-[(3S,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]benzimidazol-2-yl]cyanamide
SMILESCN1C[C@H](O)[C@@H](n2c(NC#N)nc3cc(/C=C4\c5ccccc5COc5cc(F)ccc54)ccc32)C1
InChIInChI=1S/C28H24FN5O2/c1-33-13-25(26(35)14-33)34-24-9-6-17(11-23(24)32-28(34)31-16-30)10-22-20-5-3-2-4-18(20)15-36-27-12-19(29)7-8-21(22)27/h2-12,25-26,35H,13-15H2,1H3,(H,31,32)/b22-10+/t25-,26-/m0/s1
InChIKeyFMRCXWHCSOZFKE-WADMIHMQSA-N
MW481.53 g/mol
LogP4.40
Rot. Bonds3

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

[5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1-[(3S,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]benzimidazol-2-yl]cyanamide (PubChem CID 42642501) has the molecular formula C28H24FN5O2 and a molecular weight of 481.53 g/mol. Its IUPAC name is [5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1-[(3S,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]benzimidazol-2-yl]cyanamide.

Molecular Properties

Compound Name[5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1-[(3S,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]benzimidazol-2-yl]cyanamide
PubChem CID42642501
Molecular FormulaC28H24FN5O2
Molecular Weight481.53 g/mol
Exact Mass481.19
IUPAC Name[5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1-[(3S,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]benzimidazol-2-yl]cyanamide
SMILESCN1C[C@H](O)[C@@H](n2c(NC#N)nc3cc(/C=C4\c5ccccc5COc5cc(F)ccc54)ccc32)C1
InChIInChI=1S/C28H24FN5O2/c1-33-13-25(26(35)14-33)34-24-9-6-17(11-23(24)32-28(34)31-16-30)10-22-20-5-3-2-4-18(20)15-36-27-12-19(29)7-8-21(22)27/h2-12,25-26,35H,13-15H2,1H3,(H,31,32)/b22-10+/t25-,26-/m0/s1
InChIKeyFMRCXWHCSOZFKE-WADMIHMQSA-N
XLogP4.40
TPSA86.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 54.40
H-Bond Donors ≤ 52
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'}

Analyze [5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1-[(3S,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]benzimidazol-2-yl]cyanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1-[(3S,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]benzimidazol-2-yl]cyanamide?
The IUPAC name of [5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1-[(3S,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]benzimidazol-2-yl]cyanamide (CID 42642501) is [5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1-[(3S,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]benzimidazol-2-yl]cyanamide.
What is the SMILES notation for [5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1-[(3S,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]benzimidazol-2-yl]cyanamide?
The canonical SMILES for [5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1-[(3S,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]benzimidazol-2-yl]cyanamide is CN1C[C@H](O)[C@@H](n2c(NC#N)nc3cc(/C=C4\c5ccccc5COc5cc(F)ccc54)ccc32)C1.
What is the InChIKey of [5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1-[(3S,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]benzimidazol-2-yl]cyanamide?
The InChIKey is FMRCXWHCSOZFKE-WADMIHMQSA-N. The full InChI is InChI=1S/C28H24FN5O2/c1-33-13-25(26(35)14-33)34-24-9-6-17(11-23(24)32-28(34)31-16-30)10-22-20-5-3-2-4-18(20)15-36-27-12-19(29)7-8-21(22)27/h2-12,25-26,35H,13-15H2,1H3,(H,31,32)/b22-10+/t25-,26-/m0/s1.
What are the key properties of [5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1-[(3S,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]benzimidazol-2-yl]cyanamide?
[5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1-[(3S,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]benzimidazol-2-yl]cyanamide has a molecular weight of 481.53 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 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-[(3S,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]benzimidazol-2-yl]cyanamide is sourced from PubChem (CID 42642501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).