[4-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]phenyl] acetate

C20H20FNO3S — CID 90630249

IUPAC[4-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)N2CCSC(c3ccccc3F)CC2)cc1
InChIInChI=1S/C20H20FNO3S/c1-14(23)25-16-8-6-15(7-9-16)20(24)22-11-10-19(26-13-12-22)17-4-2-3-5-18(17)21/h2-9,19H,10-13H2,1H3
InChIKeyQYLOZSQCUVUGOX-UHFFFAOYSA-N
MW373.45 g/mol
LogP4.07
Rot. Bonds3

About [4-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]phenyl] acetate

[4-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]phenyl] acetate (PubChem CID 90630249) has the molecular formula C20H20FNO3S and a molecular weight of 373.45 g/mol. Its IUPAC name is [4-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]phenyl] acetate
PubChem CID90630249
Molecular FormulaC20H20FNO3S
Molecular Weight373.45 g/mol
Exact Mass373.11
IUPAC Name[4-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)N2CCSC(c3ccccc3F)CC2)cc1
InChIInChI=1S/C20H20FNO3S/c1-14(23)25-16-8-6-15(7-9-16)20(24)22-11-10-19(26-13-12-22)17-4-2-3-5-18(17)21/h2-9,19H,10-13H2,1H3
InChIKeyQYLOZSQCUVUGOX-UHFFFAOYSA-N
XLogP4.07
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]phenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone
CID 90630089
[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
1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-methylpropan-1-one
CID 90630057
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-quinoxalin-6-ylmethanone
CID 90630265
(4-methylphenyl)-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]methanone
CID 90631136
[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(4-fluorophenyl)methanone
CID 99884258
[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(4-ethoxyphenyl)methanone
CID 90631641
N-[4-[7-(2-methylphenyl)-1,4-thiazepane-4-carbonyl]phenyl]acetamide
CID 90631095
[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl] acetate
CID 798609
(2,4-dimethyl-1,3-thiazol-5-yl)-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone
CID 90630179

Frequently Asked Questions

What is the IUPAC name of [4-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]phenyl] acetate?
The IUPAC name of [4-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]phenyl] acetate (CID 90630249) is [4-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]phenyl] acetate.
What is the SMILES notation for [4-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]phenyl] acetate?
The canonical SMILES for [4-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]phenyl] acetate is CC(=O)Oc1ccc(C(=O)N2CCSC(c3ccccc3F)CC2)cc1.
What is the InChIKey of [4-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]phenyl] acetate?
The InChIKey is QYLOZSQCUVUGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO3S/c1-14(23)25-16-8-6-15(7-9-16)20(24)22-11-10-19(26-13-12-22)17-4-2-3-5-18(17)21/h2-9,19H,10-13H2,1H3.
What are the key properties of [4-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]phenyl] acetate?
[4-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]phenyl] acetate has a molecular weight of 373.45 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]phenyl] acetate is sourced from PubChem (CID 90630249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).