1-(4-chlorophenyl)-4-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one

C22H22ClFN2O4S — CID 121192399

IUPAC1-(4-chlorophenyl)-4-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one
SMILESO=C(C1CC(=O)N(c2ccc(Cl)cc2)C1)N1CCC(c2ccccc2F)S(=O)(=O)CC1
InChIInChI=1S/C22H22ClFN2O4S/c23-16-5-7-17(8-6-16)26-14-15(13-21(26)27)22(28)25-10-9-20(31(29,30)12-11-25)18-3-1-2-4-19(18)24/h1-8,15,20H,9-14H2
InChIKeyMOXLFWWORLXKGX-UHFFFAOYSA-N
MW464.95 g/mol
LogP3.22
Rot. Bonds3

About 1-(4-chlorophenyl)-4-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one

1-(4-chlorophenyl)-4-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one (PubChem CID 121192399) has the molecular formula C22H22ClFN2O4S and a molecular weight of 464.95 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one
PubChem CID121192399
Molecular FormulaC22H22ClFN2O4S
Molecular Weight464.95 g/mol
Exact Mass464.10
IUPAC Name1-(4-chlorophenyl)-4-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one
SMILESO=C(C1CC(=O)N(c2ccc(Cl)cc2)C1)N1CCC(c2ccccc2F)S(=O)(=O)CC1
InChIInChI=1S/C22H22ClFN2O4S/c23-16-5-7-17(8-6-16)26-14-15(13-21(26)27)22(28)25-10-9-20(31(29,30)12-11-25)18-3-1-2-4-19(18)24/h1-8,15,20H,9-14H2
InChIKeyMOXLFWWORLXKGX-UHFFFAOYSA-N
XLogP3.22
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.95
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(4-chlorophenyl)-4-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one with MolForge

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Related Compounds

4-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)-1-phenylpyrrolidin-2-one
CID 121191465
1-[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
CID 6497629
1-(4-chlorophenyl)-4-[4-(methylamino)piperidine-1-carbonyl]pyrrolidin-2-one
CID 119563793
2-(2-chloro-6-fluorophenyl)-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]ethanone
CID 121192548
1-(4-chlorophenyl)-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 17082146
1-(3-bromophenyl)-4-(1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl)pyrrolidin-2-one
CID 121191811
1-(4-chlorophenyl)-4-(3,5-dimethylpiperidine-1-carbonyl)pyrrolidin-2-one
CID 17082169
methyl 1-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate
CID 9391181
(4S)-1-(4-chlorophenyl)-4-(4-methylpiperazin-4-ium-1-carbonyl)pyrrolidin-2-one
CID 7337159
4-(4-benzylpiperazine-1-carbonyl)-1-(4-chlorophenyl)pyrrolidin-2-one
CID 17082154
(4-butylcyclohexyl)-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone
CID 121192290
4-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidine-1-carbonyl]-1-phenylpyrrolidin-2-one
CID 17118737

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one?
The IUPAC name of 1-(4-chlorophenyl)-4-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one (CID 121192399) is 1-(4-chlorophenyl)-4-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 1-(4-chlorophenyl)-4-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 1-(4-chlorophenyl)-4-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one is O=C(C1CC(=O)N(c2ccc(Cl)cc2)C1)N1CCC(c2ccccc2F)S(=O)(=O)CC1.
What is the InChIKey of 1-(4-chlorophenyl)-4-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one?
The InChIKey is MOXLFWWORLXKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN2O4S/c23-16-5-7-17(8-6-16)26-14-15(13-21(26)27)22(28)25-10-9-20(31(29,30)12-11-25)18-3-1-2-4-19(18)24/h1-8,15,20H,9-14H2.
What are the key properties of 1-(4-chlorophenyl)-4-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one?
1-(4-chlorophenyl)-4-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one has a molecular weight of 464.95 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 121192399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).