(2S)-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-methylsulfanylpropan-1-one

C17H23FN2O2S — CID 124609292

IUPAC(2S)-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-methylsulfanylpropan-1-one
SMILESCS[C@@H](C)C(=O)N1CCCN(C(=O)Cc2cccc(F)c2)CC1
InChIInChI=1S/C17H23FN2O2S/c1-13(23-2)17(22)20-8-4-7-19(9-10-20)16(21)12-14-5-3-6-15(18)11-14/h3,5-6,11,13H,4,7-10,12H2,1-2H3/t13-/m0/s1
InChIKeyIUOLZUIYCYZLQO-ZDUSSCGKSA-N
MW338.45 g/mol
LogP2.18
Rot. Bonds4

About (2S)-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-methylsulfanylpropan-1-one

(2S)-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-methylsulfanylpropan-1-one (PubChem CID 124609292) has the molecular formula C17H23FN2O2S and a molecular weight of 338.45 g/mol. Its IUPAC name is (2S)-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-methylsulfanylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-methylsulfanylpropan-1-one
PubChem CID124609292
Molecular FormulaC17H23FN2O2S
Molecular Weight338.45 g/mol
Exact Mass338.15
IUPAC Name(2S)-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-methylsulfanylpropan-1-one
SMILESCS[C@@H](C)C(=O)N1CCCN(C(=O)Cc2cccc(F)c2)CC1
InChIInChI=1S/C17H23FN2O2S/c1-13(23-2)17(22)20-8-4-7-19(9-10-20)16(21)12-14-5-3-6-15(18)11-14/h3,5-6,11,13H,4,7-10,12H2,1-2H3/t13-/m0/s1
InChIKeyIUOLZUIYCYZLQO-ZDUSSCGKSA-N
XLogP2.18
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2S)-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-methylsulfanylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(2-aminoacetyl)-1,4-diazepan-1-yl]-2-(3-fluorophenyl)ethanone
CID 119306834
2-amino-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone
CID 120667940
1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110817138
2-(3-fluorophenyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
CID 9118318
(2S)-2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]propanamide
CID 95587276
2-(3-fluorophenyl)-1-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110809747
3-(3-fluorophenyl)-1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110670217
2-(3-fluorophenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110809742
1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 48868563
1-[4-(1-bromoethyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 106839289
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 63596909
6-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]pyridine-2-carboxylic acid
CID 119182737

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-methylsulfanylpropan-1-one?
The IUPAC name of (2S)-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-methylsulfanylpropan-1-one (CID 124609292) is (2S)-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-methylsulfanylpropan-1-one.
What is the SMILES notation for (2S)-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-methylsulfanylpropan-1-one?
The canonical SMILES for (2S)-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-methylsulfanylpropan-1-one is CS[C@@H](C)C(=O)N1CCCN(C(=O)Cc2cccc(F)c2)CC1.
What is the InChIKey of (2S)-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-methylsulfanylpropan-1-one?
The InChIKey is IUOLZUIYCYZLQO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23FN2O2S/c1-13(23-2)17(22)20-8-4-7-19(9-10-20)16(21)12-14-5-3-6-15(18)11-14/h3,5-6,11,13H,4,7-10,12H2,1-2H3/t13-/m0/s1.
What are the key properties of (2S)-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-methylsulfanylpropan-1-one?
(2S)-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-methylsulfanylpropan-1-one has a molecular weight of 338.45 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-methylsulfanylpropan-1-one is sourced from PubChem (CID 124609292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).