[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone

C19H20FNO2S — CID 90630089

IUPAC[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCSC(c3ccccc3F)CC2)cc1
InChIInChI=1S/C19H20FNO2S/c1-23-15-8-6-14(7-9-15)19(22)21-11-10-18(24-13-12-21)16-4-2-3-5-17(16)20/h2-9,18H,10-13H2,1H3
InChIKeyBDLRJSILGOGFOG-UHFFFAOYSA-N
MW345.44 g/mol
LogP4.15
Rot. Bonds3

About [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone

[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone (PubChem CID 90630089) has the molecular formula C19H20FNO2S and a molecular weight of 345.44 g/mol. Its IUPAC name is [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone
PubChem CID90630089
Molecular FormulaC19H20FNO2S
Molecular Weight345.44 g/mol
Exact Mass345.12
IUPAC Name[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCSC(c3ccccc3F)CC2)cc1
InChIInChI=1S/C19H20FNO2S/c1-23-15-8-6-14(7-9-15)19(22)21-11-10-18(24-13-12-21)16-4-2-3-5-17(16)20/h2-9,18H,10-13H2,1H3
InChIKeyBDLRJSILGOGFOG-UHFFFAOYSA-N
XLogP4.15
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]phenyl] acetate
CID 90630249
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-iodophenyl)methanone
CID 121163652
2,1,3-benzothiadiazol-5-yl-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone
CID 90630217
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-thiophen-3-ylmethanone
CID 90630207
(2,4-dimethyl-1,3-thiazol-5-yl)-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone
CID 90630179
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(2-methoxy-3-pyridinyl)methanone
CID 90630052
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-quinoxalin-6-ylmethanone
CID 90630265
[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 99878670
[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone
CID 121192306
[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3,5-dimethoxyphenyl)methanone
CID 90629736
1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-methylpropan-1-one
CID 90630057
(4-methylphenyl)-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]methanone
CID 90631136

Frequently Asked Questions

What is the IUPAC name of [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone (CID 90630089) is [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)N2CCSC(c3ccccc3F)CC2)cc1.
What is the InChIKey of [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone?
The InChIKey is BDLRJSILGOGFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO2S/c1-23-15-8-6-14(7-9-15)19(22)21-11-10-18(24-13-12-21)16-4-2-3-5-17(16)20/h2-9,18H,10-13H2,1H3.
What are the key properties of [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone?
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone has a molecular weight of 345.44 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 90630089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).