azepan-1-yl-(4-fluoro-3-methyl-1-benzothiophen-2-yl)methanone

C16H18FNOS — CID 36675871

IUPACazepan-1-yl-(4-fluoro-3-methyl-1-benzothiophen-2-yl)methanone
SMILESCc1c(C(=O)N2CCCCCC2)sc2cccc(F)c12
InChIInChI=1S/C16H18FNOS/c1-11-14-12(17)7-6-8-13(14)20-15(11)16(19)18-9-4-2-3-5-10-18/h6-8H,2-5,9-10H2,1H3
InChIKeyWQJMSPCBVHLQTE-UHFFFAOYSA-N
MW291.39 g/mol
LogP4.37
Rot. Bonds1

About azepan-1-yl-(4-fluoro-3-methyl-1-benzothiophen-2-yl)methanone

azepan-1-yl-(4-fluoro-3-methyl-1-benzothiophen-2-yl)methanone (PubChem CID 36675871) has the molecular formula C16H18FNOS and a molecular weight of 291.39 g/mol. Its IUPAC name is azepan-1-yl-(4-fluoro-3-methyl-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Nameazepan-1-yl-(4-fluoro-3-methyl-1-benzothiophen-2-yl)methanone
PubChem CID36675871
Molecular FormulaC16H18FNOS
Molecular Weight291.39 g/mol
Exact Mass291.11
IUPAC Nameazepan-1-yl-(4-fluoro-3-methyl-1-benzothiophen-2-yl)methanone
SMILESCc1c(C(=O)N2CCCCCC2)sc2cccc(F)c12
InChIInChI=1S/C16H18FNOS/c1-11-14-12(17)7-6-8-13(14)20-15(11)16(19)18-9-4-2-3-5-10-18/h6-8H,2-5,9-10H2,1H3
InChIKeyWQJMSPCBVHLQTE-UHFFFAOYSA-N
XLogP4.37
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-fluoro-3-methyl-1-benzothiophen-2-yl)-piperidin-1-ylmethanone
CID 35809689
[2-(azepan-1-yl)-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 9062031
(4-benzyl-1,4-diazepan-1-yl)-(4-fluoro-3-methyl-1-benzothiophen-2-yl)methanone
CID 55461375
[(2R)-1-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperidin-2-yl]-pyrrolidin-1-ylmethanone
CID 97002963
6-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175443
azetidin-1-yl-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
CID 134015607
1-(2,3-dihydroindol-1-yl)-2-[4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 55868118
(2S)-1-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 61136212
1-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 43355489
N-[1-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperidin-4-yl]propane-1-sulfonamide
CID 34351330
4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 7129158
(4-fluoro-3-methyl-1-benzothiophen-2-yl)-[(3R)-3-imidazol-1-ylpiperidin-1-yl]methanone
CID 95312877

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-(4-fluoro-3-methyl-1-benzothiophen-2-yl)methanone?
The IUPAC name of azepan-1-yl-(4-fluoro-3-methyl-1-benzothiophen-2-yl)methanone (CID 36675871) is azepan-1-yl-(4-fluoro-3-methyl-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for azepan-1-yl-(4-fluoro-3-methyl-1-benzothiophen-2-yl)methanone?
The canonical SMILES for azepan-1-yl-(4-fluoro-3-methyl-1-benzothiophen-2-yl)methanone is Cc1c(C(=O)N2CCCCCC2)sc2cccc(F)c12.
What is the InChIKey of azepan-1-yl-(4-fluoro-3-methyl-1-benzothiophen-2-yl)methanone?
The InChIKey is WQJMSPCBVHLQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNOS/c1-11-14-12(17)7-6-8-13(14)20-15(11)16(19)18-9-4-2-3-5-10-18/h6-8H,2-5,9-10H2,1H3.
What are the key properties of azepan-1-yl-(4-fluoro-3-methyl-1-benzothiophen-2-yl)methanone?
azepan-1-yl-(4-fluoro-3-methyl-1-benzothiophen-2-yl)methanone has a molecular weight of 291.39 g/mol, XLogP of 4.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-(4-fluoro-3-methyl-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 36675871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).