5-[(E)-2-[2-[(3,4-difluorophenyl)methoxy]phenyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine

C25H22F2N2O — CID 20632952

IUPAC5-[(E)-2-[2-[(3,4-difluorophenyl)methoxy]phenyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine
SMILESCN1CCN=C(/C=C/c2ccccc2OCc2ccc(F)c(F)c2)c2ccccc21
InChIInChI=1S/C25H22F2N2O/c1-29-15-14-28-23(20-7-3-4-8-24(20)29)13-11-19-6-2-5-9-25(19)30-17-18-10-12-21(26)22(27)16-18/h2-13,16H,14-15,17H2,1H3/b13-11+
InChIKeyYEOZRJUMWLPUPY-ACCUITESSA-N
MW404.46 g/mol
LogP5.50
Rot. Bonds5

About 5-[(E)-2-[2-[(3,4-difluorophenyl)methoxy]phenyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine

5-[(E)-2-[2-[(3,4-difluorophenyl)methoxy]phenyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine (PubChem CID 20632952) has the molecular formula C25H22F2N2O and a molecular weight of 404.46 g/mol. Its IUPAC name is 5-[(E)-2-[2-[(3,4-difluorophenyl)methoxy]phenyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine.

Molecular Properties

Compound Name5-[(E)-2-[2-[(3,4-difluorophenyl)methoxy]phenyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine
PubChem CID20632952
Molecular FormulaC25H22F2N2O
Molecular Weight404.46 g/mol
Exact Mass404.17
IUPAC Name5-[(E)-2-[2-[(3,4-difluorophenyl)methoxy]phenyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine
SMILESCN1CCN=C(/C=C/c2ccccc2OCc2ccc(F)c(F)c2)c2ccccc21
InChIInChI=1S/C25H22F2N2O/c1-29-15-14-28-23(20-7-3-4-8-24(20)29)13-11-19-6-2-5-9-25(19)30-17-18-10-12-21(26)22(27)16-18/h2-13,16H,14-15,17H2,1H3/b13-11+
InChIKeyYEOZRJUMWLPUPY-ACCUITESSA-N
XLogP5.50
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.46
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-[(E)-2-[2-[(3,4-difluorophenyl)methoxy]phenyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[2-[(3,4-difluorophenyl)methoxy]phenyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine?
The IUPAC name of 5-[(E)-2-[2-[(3,4-difluorophenyl)methoxy]phenyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine (CID 20632952) is 5-[(E)-2-[2-[(3,4-difluorophenyl)methoxy]phenyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine.
What is the SMILES notation for 5-[(E)-2-[2-[(3,4-difluorophenyl)methoxy]phenyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine?
The canonical SMILES for 5-[(E)-2-[2-[(3,4-difluorophenyl)methoxy]phenyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine is CN1CCN=C(/C=C/c2ccccc2OCc2ccc(F)c(F)c2)c2ccccc21.
What is the InChIKey of 5-[(E)-2-[2-[(3,4-difluorophenyl)methoxy]phenyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine?
The InChIKey is YEOZRJUMWLPUPY-ACCUITESSA-N. The full InChI is InChI=1S/C25H22F2N2O/c1-29-15-14-28-23(20-7-3-4-8-24(20)29)13-11-19-6-2-5-9-25(19)30-17-18-10-12-21(26)22(27)16-18/h2-13,16H,14-15,17H2,1H3/b13-11+.
What are the key properties of 5-[(E)-2-[2-[(3,4-difluorophenyl)methoxy]phenyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine?
5-[(E)-2-[2-[(3,4-difluorophenyl)methoxy]phenyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine has a molecular weight of 404.46 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[2-[(3,4-difluorophenyl)methoxy]phenyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine is sourced from PubChem (CID 20632952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).