5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-6-fluoro-1-methyl-2,3-dihydro-1,4-benzodiazepine

C18H15Cl2FN2 — CID 20632969

IUPAC5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-6-fluoro-1-methyl-2,3-dihydro-1,4-benzodiazepine
SMILESCN1CCN=C(/C=C/c2ccc(Cl)c(Cl)c2)c2c(F)cccc21
InChIInChI=1S/C18H15Cl2FN2/c1-23-10-9-22-16(18-15(21)3-2-4-17(18)23)8-6-12-5-7-13(19)14(20)11-12/h2-8,11H,9-10H2,1H3/b8-6+
InChIKeyOYGUZAJWOYCKLD-SOFGYWHQSA-N
MW349.24 g/mol
LogP5.08
Rot. Bonds2

About 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-6-fluoro-1-methyl-2,3-dihydro-1,4-benzodiazepine

5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-6-fluoro-1-methyl-2,3-dihydro-1,4-benzodiazepine (PubChem CID 20632969) has the molecular formula C18H15Cl2FN2 and a molecular weight of 349.24 g/mol. Its IUPAC name is 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-6-fluoro-1-methyl-2,3-dihydro-1,4-benzodiazepine.

Molecular Properties

Compound Name5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-6-fluoro-1-methyl-2,3-dihydro-1,4-benzodiazepine
PubChem CID20632969
Molecular FormulaC18H15Cl2FN2
Molecular Weight349.24 g/mol
Exact Mass348.06
IUPAC Name5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-6-fluoro-1-methyl-2,3-dihydro-1,4-benzodiazepine
SMILESCN1CCN=C(/C=C/c2ccc(Cl)c(Cl)c2)c2c(F)cccc21
InChIInChI=1S/C18H15Cl2FN2/c1-23-10-9-22-16(18-15(21)3-2-4-17(18)23)8-6-12-5-7-13(19)14(20)11-12/h2-8,11H,9-10H2,1H3/b8-6+
InChIKeyOYGUZAJWOYCKLD-SOFGYWHQSA-N
XLogP5.08
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.24
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-6-fluoro-1-methyl-2,3-dihydro-1,4-benzodiazepine?
The IUPAC name of 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-6-fluoro-1-methyl-2,3-dihydro-1,4-benzodiazepine (CID 20632969) is 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-6-fluoro-1-methyl-2,3-dihydro-1,4-benzodiazepine.
What is the SMILES notation for 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-6-fluoro-1-methyl-2,3-dihydro-1,4-benzodiazepine?
The canonical SMILES for 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-6-fluoro-1-methyl-2,3-dihydro-1,4-benzodiazepine is CN1CCN=C(/C=C/c2ccc(Cl)c(Cl)c2)c2c(F)cccc21.
What is the InChIKey of 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-6-fluoro-1-methyl-2,3-dihydro-1,4-benzodiazepine?
The InChIKey is OYGUZAJWOYCKLD-SOFGYWHQSA-N. The full InChI is InChI=1S/C18H15Cl2FN2/c1-23-10-9-22-16(18-15(21)3-2-4-17(18)23)8-6-12-5-7-13(19)14(20)11-12/h2-8,11H,9-10H2,1H3/b8-6+.
What are the key properties of 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-6-fluoro-1-methyl-2,3-dihydro-1,4-benzodiazepine?
5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-6-fluoro-1-methyl-2,3-dihydro-1,4-benzodiazepine has a molecular weight of 349.24 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-6-fluoro-1-methyl-2,3-dihydro-1,4-benzodiazepine is sourced from PubChem (CID 20632969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).