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

C16H21FN2O2S — CID 90630394

IUPAC[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-morpholin-4-ylmethanone
SMILESO=C(N1CCOCC1)N1CCSC(c2ccccc2F)CC1
InChIInChI=1S/C16H21FN2O2S/c17-14-4-2-1-3-13(14)15-5-6-18(9-12-22-15)16(20)19-7-10-21-11-8-19/h1-4,15H,5-12H2
InChIKeyHOVZTKNFZOHUGH-UHFFFAOYSA-N
MW324.42 g/mol
LogP2.76
Rot. Bonds1

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

[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-morpholin-4-ylmethanone (PubChem CID 90630394) has the molecular formula C16H21FN2O2S and a molecular weight of 324.42 g/mol. Its IUPAC name is [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-morpholin-4-ylmethanone
PubChem CID90630394
Molecular FormulaC16H21FN2O2S
Molecular Weight324.42 g/mol
Exact Mass324.13
IUPAC Name[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-morpholin-4-ylmethanone
SMILESO=C(N1CCOCC1)N1CCSC(c2ccccc2F)CC1
InChIInChI=1S/C16H21FN2O2S/c17-14-4-2-1-3-13(14)15-5-6-18(9-12-22-15)16(20)19-7-10-21-11-8-19/h1-4,15H,5-12H2
InChIKeyHOVZTKNFZOHUGH-UHFFFAOYSA-N
XLogP2.76
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-morpholin-4-ylmethanone?
The IUPAC name of [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-morpholin-4-ylmethanone (CID 90630394) is [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-morpholin-4-ylmethanone is O=C(N1CCOCC1)N1CCSC(c2ccccc2F)CC1.
What is the InChIKey of [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-morpholin-4-ylmethanone?
The InChIKey is HOVZTKNFZOHUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O2S/c17-14-4-2-1-3-13(14)15-5-6-18(9-12-22-15)16(20)19-7-10-21-11-8-19/h1-4,15H,5-12H2.
What are the key properties of [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-morpholin-4-ylmethanone?
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-morpholin-4-ylmethanone has a molecular weight of 324.42 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 90630394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).