3-chloro-5-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one

C17H16ClFN2O4S — CID 121192500

IUPAC3-chloro-5-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one
SMILESO=C(c1c[nH]c(=O)c(Cl)c1)N1CCC(c2ccccc2F)S(=O)(=O)CC1
InChIInChI=1S/C17H16ClFN2O4S/c18-13-9-11(10-20-16(13)22)17(23)21-6-5-15(26(24,25)8-7-21)12-3-1-2-4-14(12)19/h1-4,9-10,15H,5-8H2,(H,20,22)
InChIKeyPKDYEODBCXFGBD-UHFFFAOYSA-N
MW398.84 g/mol
LogP2.17
Rot. Bonds2

About 3-chloro-5-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one

3-chloro-5-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one (PubChem CID 121192500) has the molecular formula C17H16ClFN2O4S and a molecular weight of 398.84 g/mol. Its IUPAC name is 3-chloro-5-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-chloro-5-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one
PubChem CID121192500
Molecular FormulaC17H16ClFN2O4S
Molecular Weight398.84 g/mol
Exact Mass398.05
IUPAC Name3-chloro-5-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one
SMILESO=C(c1c[nH]c(=O)c(Cl)c1)N1CCC(c2ccccc2F)S(=O)(=O)CC1
InChIInChI=1S/C17H16ClFN2O4S/c18-13-9-11(10-20-16(13)22)17(23)21-6-5-15(26(24,25)8-7-21)12-3-1-2-4-14(12)19/h1-4,9-10,15H,5-8H2,(H,20,22)
InChIKeyPKDYEODBCXFGBD-UHFFFAOYSA-N
XLogP2.17
TPSA87.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.84
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-chloro-5-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one with MolForge

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Related Compounds

(4-chlorophenyl)-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone
CID 121192323
5-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]-1H-pyrimidine-2,4-dione
CID 119104423
5-[(7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]-1H-pyrimidine-2,4-dione
CID 129357971
[(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-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(2,6-difluorophenyl)methanone
CID 121021596
[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone
CID 121192306
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-phenylmethanone
CID 121192790
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(5-fluoro-3-pyridinyl)methanone
CID 119104461
2-(2-chloro-6-fluorophenyl)-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]ethanone
CID 121192548
1,3-benzothiazol-6-yl-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone
CID 121192253
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-phenylphenyl)methanone
CID 121192839

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one?
The IUPAC name of 3-chloro-5-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one (CID 121192500) is 3-chloro-5-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one.
What is the SMILES notation for 3-chloro-5-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one?
The canonical SMILES for 3-chloro-5-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one is O=C(c1c[nH]c(=O)c(Cl)c1)N1CCC(c2ccccc2F)S(=O)(=O)CC1.
What is the InChIKey of 3-chloro-5-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one?
The InChIKey is PKDYEODBCXFGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN2O4S/c18-13-9-11(10-20-16(13)22)17(23)21-6-5-15(26(24,25)8-7-21)12-3-1-2-4-14(12)19/h1-4,9-10,15H,5-8H2,(H,20,22).
What are the key properties of 3-chloro-5-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one?
3-chloro-5-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one has a molecular weight of 398.84 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one is sourced from PubChem (CID 121192500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).