1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-(2-fluorophenyl)ethanone

C20H20FNO3S — CID 90630778

IUPAC1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-(2-fluorophenyl)ethanone
SMILESO=C(Cc1ccccc1F)N1CCSC(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H20FNO3S/c21-16-4-2-1-3-14(16)12-20(23)22-8-7-19(26-10-9-22)15-5-6-17-18(11-15)25-13-24-17/h1-6,11,19H,7-10,12-13H2
InChIKeyAGBLTJUXPJILJT-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.80
Rot. Bonds3

About 1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-(2-fluorophenyl)ethanone

1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-(2-fluorophenyl)ethanone (PubChem CID 90630778) has the molecular formula C20H20FNO3S and a molecular weight of 373.45 g/mol. Its IUPAC name is 1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-(2-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-(2-fluorophenyl)ethanone
PubChem CID90630778
Molecular FormulaC20H20FNO3S
Molecular Weight373.45 g/mol
Exact Mass373.11
IUPAC Name1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-(2-fluorophenyl)ethanone
SMILESO=C(Cc1ccccc1F)N1CCSC(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H20FNO3S/c21-16-4-2-1-3-14(16)12-20(23)22-8-7-19(26-10-9-22)15-5-6-17-18(11-15)25-13-24-17/h1-6,11,19H,7-10,12-13H2
InChIKeyAGBLTJUXPJILJT-UHFFFAOYSA-N
XLogP3.80
TPSA38.77 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 ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-(2-fluorophenyl)ethanone?
The IUPAC name of 1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-(2-fluorophenyl)ethanone (CID 90630778) is 1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-(2-fluorophenyl)ethanone.
What is the SMILES notation for 1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-(2-fluorophenyl)ethanone?
The canonical SMILES for 1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-(2-fluorophenyl)ethanone is O=C(Cc1ccccc1F)N1CCSC(c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-(2-fluorophenyl)ethanone?
The InChIKey is AGBLTJUXPJILJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO3S/c21-16-4-2-1-3-14(16)12-20(23)22-8-7-19(26-10-9-22)15-5-6-17-18(11-15)25-13-24-17/h1-6,11,19H,7-10,12-13H2.
What are the key properties of 1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-(2-fluorophenyl)ethanone?
1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-(2-fluorophenyl)ethanone has a molecular weight of 373.45 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-(2-fluorophenyl)ethanone is sourced from PubChem (CID 90630778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).