1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-(2-methoxyphenoxy)ethanone

C20H22FNO3S — CID 90630129

IUPAC1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-(2-methoxyphenoxy)ethanone
SMILESCOc1ccccc1OCC(=O)N1CCSC(c2ccccc2F)CC1
InChIInChI=1S/C20H22FNO3S/c1-24-17-8-4-5-9-18(17)25-14-20(23)22-11-10-19(26-13-12-22)15-6-2-3-7-16(15)21/h2-9,19H,10-14H2,1H3
InChIKeyCHDWADBWBURSMR-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.92
Rot. Bonds5

About 1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-(2-methoxyphenoxy)ethanone

1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-(2-methoxyphenoxy)ethanone (PubChem CID 90630129) has the molecular formula C20H22FNO3S and a molecular weight of 375.47 g/mol. Its IUPAC name is 1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-(2-methoxyphenoxy)ethanone.

Molecular Properties

Compound Name1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-(2-methoxyphenoxy)ethanone
PubChem CID90630129
Molecular FormulaC20H22FNO3S
Molecular Weight375.47 g/mol
Exact Mass375.13
IUPAC Name1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-(2-methoxyphenoxy)ethanone
SMILESCOc1ccccc1OCC(=O)N1CCSC(c2ccccc2F)CC1
InChIInChI=1S/C20H22FNO3S/c1-24-17-8-4-5-9-18(17)25-14-20(23)22-11-10-19(26-13-12-22)15-6-2-3-7-16(15)21/h2-9,19H,10-14H2,1H3
InChIKeyCHDWADBWBURSMR-UHFFFAOYSA-N
XLogP3.92
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methoxyphenoxy)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631177
1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-(4-propan-2-ylphenoxy)ethanone
CID 121163637
1-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-(2-methylphenoxy)ethanone
CID 90629758
1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-(4-methoxyphenoxy)ethanone
CID 90631676
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(2-methoxy-3-pyridinyl)methanone
CID 90630052
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone
CID 90630089
1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-methylpropan-1-one
CID 90630057
(4,5-dimethoxy-2-nitrophenyl)-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone
CID 90630171
1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-5-phenylpentan-1-one
CID 121163662
1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-(2-methylphenoxy)ethanone
CID 99878838
1-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-(2-methylphenoxy)ethanone
CID 99878837
N-cycloheptyl-7-(2-fluorophenyl)-1,4-thiazepane-4-carboxamide
CID 90630390

Frequently Asked Questions

What is the IUPAC name of 1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-(2-methoxyphenoxy)ethanone?
The IUPAC name of 1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-(2-methoxyphenoxy)ethanone (CID 90630129) is 1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-(2-methoxyphenoxy)ethanone.
What is the SMILES notation for 1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-(2-methoxyphenoxy)ethanone?
The canonical SMILES for 1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-(2-methoxyphenoxy)ethanone is COc1ccccc1OCC(=O)N1CCSC(c2ccccc2F)CC1.
What is the InChIKey of 1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-(2-methoxyphenoxy)ethanone?
The InChIKey is CHDWADBWBURSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO3S/c1-24-17-8-4-5-9-18(17)25-14-20(23)22-11-10-19(26-13-12-22)15-6-2-3-7-16(15)21/h2-9,19H,10-14H2,1H3.
What are the key properties of 1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-(2-methoxyphenoxy)ethanone?
1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-(2-methoxyphenoxy)ethanone has a molecular weight of 375.47 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-(2-methoxyphenoxy)ethanone is sourced from PubChem (CID 90630129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).