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

C17H17FN2OS — CID 142578205

IUPAC6-fluoro-3-(4-methyl-3-methylsulfanylphenyl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one
SMILESCSc1cc(N2CCc3c(F)cccc3NC2=O)ccc1C
InChIInChI=1S/C17H17FN2OS/c1-11-6-7-12(10-16(11)22-2)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)
InChIKeyAQKNBYBEPAISKA-UHFFFAOYSA-N
MW316.40 g/mol
LogP4.45
Rot. Bonds2

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

6-fluoro-3-(4-methyl-3-methylsulfanylphenyl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one (PubChem CID 142578205) has the molecular formula C17H17FN2OS and a molecular weight of 316.40 g/mol. Its IUPAC name is 6-fluoro-3-(4-methyl-3-methylsulfanylphenyl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one.

Molecular Properties

Compound Name6-fluoro-3-(4-methyl-3-methylsulfanylphenyl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one
PubChem CID142578205
Molecular FormulaC17H17FN2OS
Molecular Weight316.40 g/mol
Exact Mass316.10
IUPAC Name6-fluoro-3-(4-methyl-3-methylsulfanylphenyl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one
SMILESCSc1cc(N2CCc3c(F)cccc3NC2=O)ccc1C
InChIInChI=1S/C17H17FN2OS/c1-11-6-7-12(10-16(11)22-2)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)
InChIKeyAQKNBYBEPAISKA-UHFFFAOYSA-N
XLogP4.45
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-(4-methyl-3-methylsulfanylphenyl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The IUPAC name of 6-fluoro-3-(4-methyl-3-methylsulfanylphenyl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one (CID 142578205) is 6-fluoro-3-(4-methyl-3-methylsulfanylphenyl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one.
What is the SMILES notation for 6-fluoro-3-(4-methyl-3-methylsulfanylphenyl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The canonical SMILES for 6-fluoro-3-(4-methyl-3-methylsulfanylphenyl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one is CSc1cc(N2CCc3c(F)cccc3NC2=O)ccc1C.
What is the InChIKey of 6-fluoro-3-(4-methyl-3-methylsulfanylphenyl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The InChIKey is AQKNBYBEPAISKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2OS/c1-11-6-7-12(10-16(11)22-2)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-methylsulfanylphenyl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
6-fluoro-3-(4-methyl-3-methylsulfanylphenyl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one has a molecular weight of 316.40 g/mol, XLogP of 4.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-(4-methyl-3-methylsulfanylphenyl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one is sourced from PubChem (CID 142578205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).