[(3R)-3-(4-fluorophenyl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone

C20H22FNOS — CID 99903015

IUPAC[(3R)-3-(4-fluorophenyl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone
SMILESCSc1ccccc1C(=O)N1CCCC[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C20H22FNOS/c1-24-19-8-3-2-7-18(19)20(23)22-13-5-4-6-16(14-22)15-9-11-17(21)12-10-15/h2-3,7-12,16H,4-6,13-14H2,1H3/t16-/m0/s1
InChIKeyZPIODIDXAABFLQ-INIZCTEOSA-N
MW343.47 g/mol
LogP4.96
Rot. Bonds3

About [(3R)-3-(4-fluorophenyl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone

[(3R)-3-(4-fluorophenyl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone (PubChem CID 99903015) has the molecular formula C20H22FNOS and a molecular weight of 343.47 g/mol. Its IUPAC name is [(3R)-3-(4-fluorophenyl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[(3R)-3-(4-fluorophenyl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone
PubChem CID99903015
Molecular FormulaC20H22FNOS
Molecular Weight343.47 g/mol
Exact Mass343.14
IUPAC Name[(3R)-3-(4-fluorophenyl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone
SMILESCSc1ccccc1C(=O)N1CCCC[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C20H22FNOS/c1-24-19-8-3-2-7-18(19)20(23)22-13-5-4-6-16(14-22)15-9-11-17(21)12-10-15/h2-3,7-12,16H,4-6,13-14H2,1H3/t16-/m0/s1
InChIKeyZPIODIDXAABFLQ-INIZCTEOSA-N
XLogP4.96
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(3R)-3-(4-fluorophenyl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone 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

(2-fluorophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone
CID 90608763
[3-(4-fluorophenyl)azepan-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 121146325
1-(2-methylsulfanylbenzoyl)piperidine-3-carbothioamide
CID 79215136
(2-chloro-4-fluorophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone
CID 121130954
4-fluoro-N-[[(3R)-1-(2-methylsulfanylbenzoyl)piperidin-3-yl]methyl]benzamide
CID 42592562
(2-chloro-4-fluorophenyl)-(3-phenylazepan-1-yl)methanone
CID 90608526
[3-(4-fluorophenyl)azepan-1-yl]-(3-methylphenyl)methanone
CID 90608748
(4-fluorophenyl)-[3-(4-fluorophenyl)piperidin-1-yl]methanone
CID 70334763
[3-(4-chlorophenyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 121146469
[3-(aminomethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 79217119
1-[3-(4-fluorophenyl)azepan-1-yl]-2,2-dimethylpropan-1-one
CID 90608728
1-[3-(4-fluorophenyl)azepan-1-yl]propan-1-one
CID 90608725

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(4-fluorophenyl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone?
The IUPAC name of [(3R)-3-(4-fluorophenyl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone (CID 99903015) is [(3R)-3-(4-fluorophenyl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone.
What is the SMILES notation for [(3R)-3-(4-fluorophenyl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone?
The canonical SMILES for [(3R)-3-(4-fluorophenyl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone is CSc1ccccc1C(=O)N1CCCC[C@H](c2ccc(F)cc2)C1.
What is the InChIKey of [(3R)-3-(4-fluorophenyl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone?
The InChIKey is ZPIODIDXAABFLQ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H22FNOS/c1-24-19-8-3-2-7-18(19)20(23)22-13-5-4-6-16(14-22)15-9-11-17(21)12-10-15/h2-3,7-12,16H,4-6,13-14H2,1H3/t16-/m0/s1.
What are the key properties of [(3R)-3-(4-fluorophenyl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone?
[(3R)-3-(4-fluorophenyl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone has a molecular weight of 343.47 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(4-fluorophenyl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone is sourced from PubChem (CID 99903015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).