6-fluoro-3-(4-methyl-3-methylsulfonylphenyl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one

C17H17FN2O3S — CID 142578237

IUPAC6-fluoro-3-(4-methyl-3-methylsulfonylphenyl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one
SMILESCc1ccc(N2CCc3c(F)cccc3NC2=O)cc1S(C)(=O)=O
InChIInChI=1S/C17H17FN2O3S/c1-11-6-7-12(10-16(11)24(2,22)23)20-9-8-13-14(18)4-3-5-15(13)19-17(20)21/h3-7,10H,8-9H2,1-2H3,(H,19,21)
InChIKeySRZYEUHWZDYJJE-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.13
Rot. Bonds2

About 6-fluoro-3-(4-methyl-3-methylsulfonylphenyl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one

6-fluoro-3-(4-methyl-3-methylsulfonylphenyl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one (PubChem CID 142578237) has the molecular formula C17H17FN2O3S and a molecular weight of 348.40 g/mol. Its IUPAC name is 6-fluoro-3-(4-methyl-3-methylsulfonylphenyl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one.

Molecular Properties

Compound Name6-fluoro-3-(4-methyl-3-methylsulfonylphenyl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one
PubChem CID142578237
Molecular FormulaC17H17FN2O3S
Molecular Weight348.40 g/mol
Exact Mass348.09
IUPAC Name6-fluoro-3-(4-methyl-3-methylsulfonylphenyl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one
SMILESCc1ccc(N2CCc3c(F)cccc3NC2=O)cc1S(C)(=O)=O
InChIInChI=1S/C17H17FN2O3S/c1-11-6-7-12(10-16(11)24(2,22)23)20-9-8-13-14(18)4-3-5-15(13)19-17(20)21/h3-7,10H,8-9H2,1-2H3,(H,19,21)
InChIKeySRZYEUHWZDYJJE-UHFFFAOYSA-N
XLogP3.13
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-(4-methyl-3-methylsulfonylphenyl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The IUPAC name of 6-fluoro-3-(4-methyl-3-methylsulfonylphenyl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one (CID 142578237) is 6-fluoro-3-(4-methyl-3-methylsulfonylphenyl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one.
What is the SMILES notation for 6-fluoro-3-(4-methyl-3-methylsulfonylphenyl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The canonical SMILES for 6-fluoro-3-(4-methyl-3-methylsulfonylphenyl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one is Cc1ccc(N2CCc3c(F)cccc3NC2=O)cc1S(C)(=O)=O.
What is the InChIKey of 6-fluoro-3-(4-methyl-3-methylsulfonylphenyl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The InChIKey is SRZYEUHWZDYJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O3S/c1-11-6-7-12(10-16(11)24(2,22)23)20-9-8-13-14(18)4-3-5-15(13)19-17(20)21/h3-7,10H,8-9H2,1-2H3,(H,19,21).
What are the key properties of 6-fluoro-3-(4-methyl-3-methylsulfonylphenyl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
6-fluoro-3-(4-methyl-3-methylsulfonylphenyl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one has a molecular weight of 348.40 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-(4-methyl-3-methylsulfonylphenyl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one is sourced from PubChem (CID 142578237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).