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

C19H20FNO4S — CID 121192306

IUPAC[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCC(c3ccccc3F)S(=O)(=O)CC2)cc1
InChIInChI=1S/C19H20FNO4S/c1-25-15-8-6-14(7-9-15)19(22)21-11-10-18(26(23,24)13-12-21)16-4-2-3-5-17(16)20/h2-9,18H,10-13H2,1H3
InChIKeyIJVQKYVVAJXNSH-UHFFFAOYSA-N
MW377.44 g/mol
LogP2.84
Rot. Bonds3

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

[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone (PubChem CID 121192306) has the molecular formula C19H20FNO4S and a molecular weight of 377.44 g/mol. Its IUPAC name is [7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone
PubChem CID121192306
Molecular FormulaC19H20FNO4S
Molecular Weight377.44 g/mol
Exact Mass377.11
IUPAC Name[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCC(c3ccccc3F)S(=O)(=O)CC2)cc1
InChIInChI=1S/C19H20FNO4S/c1-25-15-8-6-14(7-9-15)19(22)21-11-10-18(26(23,24)13-12-21)16-4-2-3-5-17(16)20/h2-9,18H,10-13H2,1H3
InChIKeyIJVQKYVVAJXNSH-UHFFFAOYSA-N
XLogP2.84
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chlorophenyl)-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone
CID 121192323
[(7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(3-methylsulfanylphenyl)methanone
CID 129357671
[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(3-methylsulfanylphenyl)methanone
CID 121021581
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone
CID 90630089
[4-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]phenyl] acetate
CID 121192958
[(7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone
CID 129357899
1,3-benzothiazol-6-yl-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone
CID 121192253
3-chloro-5-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one
CID 121192500
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-phenylmethanone
CID 121192790
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-fluorophenyl)methanone
CID 121191859
(E)-3-(3,4-dimethoxyphenyl)-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]prop-2-en-1-one
CID 119104395
3,3,3-trifluoro-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]propan-1-one
CID 121192496

Frequently Asked Questions

What is the IUPAC name of [7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone (CID 121192306) is [7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)N2CCC(c3ccccc3F)S(=O)(=O)CC2)cc1.
What is the InChIKey of [7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone?
The InChIKey is IJVQKYVVAJXNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO4S/c1-25-15-8-6-14(7-9-15)19(22)21-11-10-18(26(23,24)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)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone?
[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone has a molecular weight of 377.44 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 121192306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).