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

C20H22FNO2S — CID 90630302

IUPAC1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-phenylmethoxyethanone
SMILESO=C(COCc1ccccc1)N1CCSC(c2ccccc2F)CC1
InChIInChI=1S/C20H22FNO2S/c21-18-9-5-4-8-17(18)19-10-11-22(12-13-25-19)20(23)15-24-14-16-6-2-1-3-7-16/h1-9,19H,10-15H2
InChIKeyUUYZBXOMJCPMDV-UHFFFAOYSA-N
MW359.47 g/mol
LogP4.05
Rot. Bonds5

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

1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-phenylmethoxyethanone (PubChem CID 90630302) has the molecular formula C20H22FNO2S and a molecular weight of 359.47 g/mol. Its IUPAC name is 1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-phenylmethoxyethanone.

Molecular Properties

Compound Name1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-phenylmethoxyethanone
PubChem CID90630302
Molecular FormulaC20H22FNO2S
Molecular Weight359.47 g/mol
Exact Mass359.14
IUPAC Name1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-phenylmethoxyethanone
SMILESO=C(COCc1ccccc1)N1CCSC(c2ccccc2F)CC1
InChIInChI=1S/C20H22FNO2S/c21-18-9-5-4-8-17(18)19-10-11-22(12-13-25-19)20(23)15-24-14-16-6-2-1-3-7-16/h1-9,19H,10-15H2
InChIKeyUUYZBXOMJCPMDV-UHFFFAOYSA-N
XLogP4.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-phenylmethoxyethanone?
The IUPAC name of 1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-phenylmethoxyethanone (CID 90630302) is 1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-phenylmethoxyethanone.
What is the SMILES notation for 1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-phenylmethoxyethanone?
The canonical SMILES for 1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-phenylmethoxyethanone is O=C(COCc1ccccc1)N1CCSC(c2ccccc2F)CC1.
What is the InChIKey of 1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-phenylmethoxyethanone?
The InChIKey is UUYZBXOMJCPMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO2S/c21-18-9-5-4-8-17(18)19-10-11-22(12-13-25-19)20(23)15-24-14-16-6-2-1-3-7-16/h1-9,19H,10-15H2.
What are the key properties of 1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-phenylmethoxyethanone?
1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-phenylmethoxyethanone has a molecular weight of 359.47 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-phenylmethoxyethanone is sourced from PubChem (CID 90630302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).