oxan-4-yl (7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carboxylate

C17H22FNO5S — CID 164640065

IUPACoxan-4-yl (7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carboxylate
SMILESO=C(OC1CCOCC1)N1CC[C@@H](c2ccccc2F)S(=O)(=O)CC1
InChIInChI=1S/C17H22FNO5S/c18-15-4-2-1-3-14(15)16-5-8-19(9-12-25(16,21)22)17(20)24-13-6-10-23-11-7-13/h1-4,13,16H,5-12H2/t16-/m0/s1
InChIKeyPGODHGGVEXQDGE-INIZCTEOSA-N
MW371.43 g/mol
LogP2.30
Rot. Bonds2

About oxan-4-yl (7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carboxylate

oxan-4-yl (7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carboxylate (PubChem CID 164640065) has the molecular formula C17H22FNO5S and a molecular weight of 371.43 g/mol. Its IUPAC name is oxan-4-yl (7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carboxylate.

Molecular Properties

Compound Nameoxan-4-yl (7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carboxylate
PubChem CID164640065
Molecular FormulaC17H22FNO5S
Molecular Weight371.43 g/mol
Exact Mass371.12
IUPAC Nameoxan-4-yl (7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carboxylate
SMILESO=C(OC1CCOCC1)N1CC[C@@H](c2ccccc2F)S(=O)(=O)CC1
InChIInChI=1S/C17H22FNO5S/c18-15-4-2-1-3-14(15)16-5-8-19(9-12-25(16,21)22)17(20)24-13-6-10-23-11-7-13/h1-4,13,16H,5-12H2/t16-/m0/s1
InChIKeyPGODHGGVEXQDGE-INIZCTEOSA-N
XLogP2.30
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of oxan-4-yl (7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carboxylate?
The IUPAC name of oxan-4-yl (7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carboxylate (CID 164640065) is oxan-4-yl (7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carboxylate.
What is the SMILES notation for oxan-4-yl (7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carboxylate?
The canonical SMILES for oxan-4-yl (7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carboxylate is O=C(OC1CCOCC1)N1CC[C@@H](c2ccccc2F)S(=O)(=O)CC1.
What is the InChIKey of oxan-4-yl (7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carboxylate?
The InChIKey is PGODHGGVEXQDGE-INIZCTEOSA-N. The full InChI is InChI=1S/C17H22FNO5S/c18-15-4-2-1-3-14(15)16-5-8-19(9-12-25(16,21)22)17(20)24-13-6-10-23-11-7-13/h1-4,13,16H,5-12H2/t16-/m0/s1.
What are the key properties of oxan-4-yl (7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carboxylate?
oxan-4-yl (7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carboxylate has a molecular weight of 371.43 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl (7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carboxylate is sourced from PubChem (CID 164640065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).