(4S,5S)-5-(2-fluorophenoxy)-1-(thiophen-3-ylmethyl)azepan-4-ol

C17H20FNO2S — CID 110128621

IUPAC(4S,5S)-5-(2-fluorophenoxy)-1-(thiophen-3-ylmethyl)azepan-4-ol
SMILESO[C@H]1CCN(Cc2ccsc2)CC[C@@H]1Oc1ccccc1F
InChIInChI=1S/C17H20FNO2S/c18-14-3-1-2-4-16(14)21-17-6-9-19(8-5-15(17)20)11-13-7-10-22-12-13/h1-4,7,10,12,15,17,20H,5-6,8-9,11H2/t15-,17-/m0/s1
InChIKeyULKAFLACCSCOIO-RDJZCZTQSA-N
MW321.42 g/mol
LogP3.29
Rot. Bonds4

About (4S,5S)-5-(2-fluorophenoxy)-1-(thiophen-3-ylmethyl)azepan-4-ol

(4S,5S)-5-(2-fluorophenoxy)-1-(thiophen-3-ylmethyl)azepan-4-ol (PubChem CID 110128621) has the molecular formula C17H20FNO2S and a molecular weight of 321.42 g/mol. Its IUPAC name is (4S,5S)-5-(2-fluorophenoxy)-1-(thiophen-3-ylmethyl)azepan-4-ol.

Molecular Properties

Compound Name(4S,5S)-5-(2-fluorophenoxy)-1-(thiophen-3-ylmethyl)azepan-4-ol
PubChem CID110128621
Molecular FormulaC17H20FNO2S
Molecular Weight321.42 g/mol
Exact Mass321.12
IUPAC Name(4S,5S)-5-(2-fluorophenoxy)-1-(thiophen-3-ylmethyl)azepan-4-ol
SMILESO[C@H]1CCN(Cc2ccsc2)CC[C@@H]1Oc1ccccc1F
InChIInChI=1S/C17H20FNO2S/c18-14-3-1-2-4-16(14)21-17-6-9-19(8-5-15(17)20)11-13-7-10-22-12-13/h1-4,7,10,12,15,17,20H,5-6,8-9,11H2/t15-,17-/m0/s1
InChIKeyULKAFLACCSCOIO-RDJZCZTQSA-N
XLogP3.29
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S,5S)-5-[(2-methyl-3-pyridinyl)oxy]-1-(thiophen-3-ylmethyl)azepan-4-ol
CID 110128622
(4S,5S)-5-(2-fluorophenoxy)-1-(1,3-thiazol-4-ylmethyl)azepan-4-ol
CID 155987574
(4S,5S)-5-(2-fluorophenoxy)-1-[(3-methyl-2-pyridinyl)methyl]azepan-4-ol
CID 155987584
2-(2-fluorophenoxy)-N-[1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]propanamide
CID 126853825
1-[(2-fluorophenyl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane
CID 56890611
1-(thiophen-3-ylmethyl)pyrrolidin-3-ol
CID 62916311
(3S)-3-(4-fluorophenyl)-1-(thiophen-3-ylmethyl)pyrrolidine
CID 95869700
1-(thiophen-3-ylmethyl)azetidine
CID 131087701
methyl 1-(thiophen-3-ylmethyl)piperidine-4-carboxylate
CID 62027274
N-[3-chloro-4-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxyphenyl]-4-fluorobenzamide
CID 44526994
[1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methanamine
CID 62068989
[(3R)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methanol
CID 129367813

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-(2-fluorophenoxy)-1-(thiophen-3-ylmethyl)azepan-4-ol?
The IUPAC name of (4S,5S)-5-(2-fluorophenoxy)-1-(thiophen-3-ylmethyl)azepan-4-ol (CID 110128621) is (4S,5S)-5-(2-fluorophenoxy)-1-(thiophen-3-ylmethyl)azepan-4-ol.
What is the SMILES notation for (4S,5S)-5-(2-fluorophenoxy)-1-(thiophen-3-ylmethyl)azepan-4-ol?
The canonical SMILES for (4S,5S)-5-(2-fluorophenoxy)-1-(thiophen-3-ylmethyl)azepan-4-ol is O[C@H]1CCN(Cc2ccsc2)CC[C@@H]1Oc1ccccc1F.
What is the InChIKey of (4S,5S)-5-(2-fluorophenoxy)-1-(thiophen-3-ylmethyl)azepan-4-ol?
The InChIKey is ULKAFLACCSCOIO-RDJZCZTQSA-N. The full InChI is InChI=1S/C17H20FNO2S/c18-14-3-1-2-4-16(14)21-17-6-9-19(8-5-15(17)20)11-13-7-10-22-12-13/h1-4,7,10,12,15,17,20H,5-6,8-9,11H2/t15-,17-/m0/s1.
What are the key properties of (4S,5S)-5-(2-fluorophenoxy)-1-(thiophen-3-ylmethyl)azepan-4-ol?
(4S,5S)-5-(2-fluorophenoxy)-1-(thiophen-3-ylmethyl)azepan-4-ol has a molecular weight of 321.42 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-(2-fluorophenoxy)-1-(thiophen-3-ylmethyl)azepan-4-ol is sourced from PubChem (CID 110128621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).