1-(4-fluorophenyl)-4-methyl-7-(3-methylsulfonylphenyl)-3,5-dihydro-2H-1,4-benzodiazepine

C23H23FN2O2S — CID 68559851

IUPAC1-(4-fluorophenyl)-4-methyl-7-(3-methylsulfonylphenyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCN1CCN(c2ccc(F)cc2)c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2C1
InChIInChI=1S/C23H23FN2O2S/c1-25-12-13-26(21-9-7-20(24)8-10-21)23-11-6-18(14-19(23)16-25)17-4-3-5-22(15-17)29(2,27)28/h3-11,14-15H,12-13,16H2,1-2H3
InChIKeyJONJOBDPUUXTLX-UHFFFAOYSA-N
MW410.51 g/mol
LogP4.48
Rot. Bonds3

About 1-(4-fluorophenyl)-4-methyl-7-(3-methylsulfonylphenyl)-3,5-dihydro-2H-1,4-benzodiazepine

1-(4-fluorophenyl)-4-methyl-7-(3-methylsulfonylphenyl)-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 68559851) has the molecular formula C23H23FN2O2S and a molecular weight of 410.51 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-methyl-7-(3-methylsulfonylphenyl)-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-methyl-7-(3-methylsulfonylphenyl)-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID68559851
Molecular FormulaC23H23FN2O2S
Molecular Weight410.51 g/mol
Exact Mass410.15
IUPAC Name1-(4-fluorophenyl)-4-methyl-7-(3-methylsulfonylphenyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCN1CCN(c2ccc(F)cc2)c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2C1
InChIInChI=1S/C23H23FN2O2S/c1-25-12-13-26(21-9-7-20(24)8-10-21)23-11-6-18(14-19(23)16-25)17-4-3-5-22(15-17)29(2,27)28/h3-11,14-15H,12-13,16H2,1-2H3
InChIKeyJONJOBDPUUXTLX-UHFFFAOYSA-N
XLogP4.48
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-fluorophenyl)-4-methyl-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzodiazepine
CID 68561197
3-amino-1-methyl-5-(3-methylsulfonylphenyl)pyridin-2-one
CID 118022097
7-(4-ethylsulfonylpiperazin-1-yl)-4-methyl-1-phenyl-3,5-dihydro-2H-1,4-benzodiazepine
CID 68658949
1,2-difluoro-4-(3-methylsulfonylphenyl)benzene
CID 57118843
1-(4-fluorophenyl)-4-(3-methylsulfonylphenyl)sulfonylpiperazine
CID 2995650
7-(4-fluorophenyl)-4-(3-methylsulfonylphenyl)isoquinolin-1-amine
CID 44527377
1-[3-(4-ethyl-3-fluorophenyl)phenyl]sulfonyl-4-methylpiperazine
CID 130252631
[3-(4-fluorophenyl)phenyl]sulfonylazanide
CID 143427980
1-[4-(4-fluorophenyl)sulfonylphenyl]-4-methylpiperazine
CID 141044251
1-methyl-4-[4-(3-methylsulfonylphenyl)sulfonylpiperazin-1-yl]sulfonylpiperazine
CID 55621350
2-(1-methylimidazol-2-yl)sulfonyl-6-(3-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline
CID 134414576
3-[3-(4-fluorophenyl)phenyl]sulfonyl-N-hydroxy-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide
CID 87220054

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-methyl-7-(3-methylsulfonylphenyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of 1-(4-fluorophenyl)-4-methyl-7-(3-methylsulfonylphenyl)-3,5-dihydro-2H-1,4-benzodiazepine (CID 68559851) is 1-(4-fluorophenyl)-4-methyl-7-(3-methylsulfonylphenyl)-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for 1-(4-fluorophenyl)-4-methyl-7-(3-methylsulfonylphenyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for 1-(4-fluorophenyl)-4-methyl-7-(3-methylsulfonylphenyl)-3,5-dihydro-2H-1,4-benzodiazepine is CN1CCN(c2ccc(F)cc2)c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2C1.
What is the InChIKey of 1-(4-fluorophenyl)-4-methyl-7-(3-methylsulfonylphenyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is JONJOBDPUUXTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O2S/c1-25-12-13-26(21-9-7-20(24)8-10-21)23-11-6-18(14-19(23)16-25)17-4-3-5-22(15-17)29(2,27)28/h3-11,14-15H,12-13,16H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-4-methyl-7-(3-methylsulfonylphenyl)-3,5-dihydro-2H-1,4-benzodiazepine?
1-(4-fluorophenyl)-4-methyl-7-(3-methylsulfonylphenyl)-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 410.51 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-methyl-7-(3-methylsulfonylphenyl)-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 68559851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).