2-(2-fluorophenyl)-1-[(7S)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone

C20H26FNO3S — CID 124794031

IUPAC2-(2-fluorophenyl)-1-[(7S)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone
SMILESO=C(Cc1ccccc1F)N1CC2(C[C@H](OCC3CCOCC3)CS2)C1
InChIInChI=1S/C20H26FNO3S/c21-18-4-2-1-3-16(18)9-19(23)22-13-20(14-22)10-17(12-26-20)25-11-15-5-7-24-8-6-15/h1-4,15,17H,5-14H2/t17-/m0/s1
InChIKeyPZLTVEHMGWBCIC-KRWDZBQOSA-N
MW379.50 g/mol
LogP2.90
Rot. Bonds5

About 2-(2-fluorophenyl)-1-[(7S)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone

2-(2-fluorophenyl)-1-[(7S)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone (PubChem CID 124794031) has the molecular formula C20H26FNO3S and a molecular weight of 379.50 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-1-[(7S)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone.

Molecular Properties

Compound Name2-(2-fluorophenyl)-1-[(7S)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone
PubChem CID124794031
Molecular FormulaC20H26FNO3S
Molecular Weight379.50 g/mol
Exact Mass379.16
IUPAC Name2-(2-fluorophenyl)-1-[(7S)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone
SMILESO=C(Cc1ccccc1F)N1CC2(C[C@H](OCC3CCOCC3)CS2)C1
InChIInChI=1S/C20H26FNO3S/c21-18-4-2-1-3-16(18)9-19(23)22-13-20(14-22)10-17(12-26-20)25-11-15-5-7-24-8-6-15/h1-4,15,17H,5-14H2/t17-/m0/s1
InChIKeyPZLTVEHMGWBCIC-KRWDZBQOSA-N
XLogP2.90
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(2-fluorophenyl)-1-[(7S)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone with MolForge

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Related Compounds

(7S)-2-[(2-fluorophenyl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane
CID 124783024
2-[(2-fluorophenyl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane
CID 131640262
2-(4-methylphenyl)-1-[(7R)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone
CID 124792912
1-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-2-pyridin-2-ylethanone;2,2,2-trifluoroacetic acid
CID 155863041
(3-fluorophenyl)-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone
CID 131677662
2-(cyclohexen-1-yl)-1-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone
CID 131663393
2-methoxy-1-[(7R)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone
CID 124792404
[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-4-ylmethanone
CID 131662707
2-ethoxy-1-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone
CID 131692247
[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155827772
N,N-dimethyl-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane-2-carboxamide
CID 131647599
2-(dimethylamino)-1-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155843518

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-1-[(7S)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone?
The IUPAC name of 2-(2-fluorophenyl)-1-[(7S)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone (CID 124794031) is 2-(2-fluorophenyl)-1-[(7S)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone.
What is the SMILES notation for 2-(2-fluorophenyl)-1-[(7S)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone?
The canonical SMILES for 2-(2-fluorophenyl)-1-[(7S)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone is O=C(Cc1ccccc1F)N1CC2(C[C@H](OCC3CCOCC3)CS2)C1.
What is the InChIKey of 2-(2-fluorophenyl)-1-[(7S)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone?
The InChIKey is PZLTVEHMGWBCIC-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H26FNO3S/c21-18-4-2-1-3-16(18)9-19(23)22-13-20(14-22)10-17(12-26-20)25-11-15-5-7-24-8-6-15/h1-4,15,17H,5-14H2/t17-/m0/s1.
What are the key properties of 2-(2-fluorophenyl)-1-[(7S)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone?
2-(2-fluorophenyl)-1-[(7S)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone has a molecular weight of 379.50 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-1-[(7S)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone is sourced from PubChem (CID 124794031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).