3-[3-(4-fluorophenyl)-6-methyl-2-sulfanylphenyl]-4-hydroxy-8-oxa-1-azaspiro[4.5]dec-3-en-2-one

C21H20FNO3S — CID 138582341

IUPAC3-[3-(4-fluorophenyl)-6-methyl-2-sulfanylphenyl]-4-hydroxy-8-oxa-1-azaspiro[4.5]dec-3-en-2-one
SMILESCc1ccc(-c2ccc(F)cc2)c(S)c1C1=C(O)C2(CCOCC2)NC1=O
InChIInChI=1S/C21H20FNO3S/c1-12-2-7-15(13-3-5-14(22)6-4-13)18(27)16(12)17-19(24)21(23-20(17)25)8-10-26-11-9-21/h2-7,24,27H,8-11H2,1H3,(H,23,25)
InChIKeyGSFVFAMZKQLPHD-UHFFFAOYSA-N
MW385.46 g/mol
LogP4.04
Rot. Bonds2

About 3-[3-(4-fluorophenyl)-6-methyl-2-sulfanylphenyl]-4-hydroxy-8-oxa-1-azaspiro[4.5]dec-3-en-2-one

3-[3-(4-fluorophenyl)-6-methyl-2-sulfanylphenyl]-4-hydroxy-8-oxa-1-azaspiro[4.5]dec-3-en-2-one (PubChem CID 138582341) has the molecular formula C21H20FNO3S and a molecular weight of 385.46 g/mol. Its IUPAC name is 3-[3-(4-fluorophenyl)-6-methyl-2-sulfanylphenyl]-4-hydroxy-8-oxa-1-azaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-[3-(4-fluorophenyl)-6-methyl-2-sulfanylphenyl]-4-hydroxy-8-oxa-1-azaspiro[4.5]dec-3-en-2-one
PubChem CID138582341
Molecular FormulaC21H20FNO3S
Molecular Weight385.46 g/mol
Exact Mass385.11
IUPAC Name3-[3-(4-fluorophenyl)-6-methyl-2-sulfanylphenyl]-4-hydroxy-8-oxa-1-azaspiro[4.5]dec-3-en-2-one
SMILESCc1ccc(-c2ccc(F)cc2)c(S)c1C1=C(O)C2(CCOCC2)NC1=O
InChIInChI=1S/C21H20FNO3S/c1-12-2-7-15(13-3-5-14(22)6-4-13)18(27)16(12)17-19(24)21(23-20(17)25)8-10-26-11-9-21/h2-7,24,27H,8-11H2,1H3,(H,23,25)
InChIKeyGSFVFAMZKQLPHD-UHFFFAOYSA-N
XLogP4.04
TPSA58.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluorophenyl)-6-methyl-2-sulfanylphenyl]-4-hydroxy-8-oxa-1-azaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-[3-(4-fluorophenyl)-6-methyl-2-sulfanylphenyl]-4-hydroxy-8-oxa-1-azaspiro[4.5]dec-3-en-2-one (CID 138582341) is 3-[3-(4-fluorophenyl)-6-methyl-2-sulfanylphenyl]-4-hydroxy-8-oxa-1-azaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-[3-(4-fluorophenyl)-6-methyl-2-sulfanylphenyl]-4-hydroxy-8-oxa-1-azaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-[3-(4-fluorophenyl)-6-methyl-2-sulfanylphenyl]-4-hydroxy-8-oxa-1-azaspiro[4.5]dec-3-en-2-one is Cc1ccc(-c2ccc(F)cc2)c(S)c1C1=C(O)C2(CCOCC2)NC1=O.
What is the InChIKey of 3-[3-(4-fluorophenyl)-6-methyl-2-sulfanylphenyl]-4-hydroxy-8-oxa-1-azaspiro[4.5]dec-3-en-2-one?
The InChIKey is GSFVFAMZKQLPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO3S/c1-12-2-7-15(13-3-5-14(22)6-4-13)18(27)16(12)17-19(24)21(23-20(17)25)8-10-26-11-9-21/h2-7,24,27H,8-11H2,1H3,(H,23,25).
What are the key properties of 3-[3-(4-fluorophenyl)-6-methyl-2-sulfanylphenyl]-4-hydroxy-8-oxa-1-azaspiro[4.5]dec-3-en-2-one?
3-[3-(4-fluorophenyl)-6-methyl-2-sulfanylphenyl]-4-hydroxy-8-oxa-1-azaspiro[4.5]dec-3-en-2-one has a molecular weight of 385.46 g/mol, XLogP of 4.04, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluorophenyl)-6-methyl-2-sulfanylphenyl]-4-hydroxy-8-oxa-1-azaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 138582341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).