(5S)-3-[3-fluoro-4-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one

C19H23FN2O3S — CID 158114713

IUPAC(5S)-3-[3-fluoro-4-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
SMILESCC(=O)CC[C@H]1CN(c2ccc(N3C4CCC3CSC4)c(F)c2)C(=O)O1
InChIInChI=1S/C19H23FN2O3S/c1-12(23)2-6-16-9-21(19(24)25-16)13-5-7-18(17(20)8-13)22-14-3-4-15(22)11-26-10-14/h5,7-8,14-16H,2-4,6,9-11H2,1H3/t14?,15?,16-/m0/s1
InChIKeyFQVXXAHMRIUMNO-GPANFISMSA-N
MW378.47 g/mol
LogP3.60
Rot. Bonds5

About (5S)-3-[3-fluoro-4-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one

(5S)-3-[3-fluoro-4-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one (PubChem CID 158114713) has the molecular formula C19H23FN2O3S and a molecular weight of 378.47 g/mol. Its IUPAC name is (5S)-3-[3-fluoro-4-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-3-[3-fluoro-4-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
PubChem CID158114713
Molecular FormulaC19H23FN2O3S
Molecular Weight378.47 g/mol
Exact Mass378.14
IUPAC Name(5S)-3-[3-fluoro-4-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
SMILESCC(=O)CC[C@H]1CN(c2ccc(N3C4CCC3CSC4)c(F)c2)C(=O)O1
InChIInChI=1S/C19H23FN2O3S/c1-12(23)2-6-16-9-21(19(24)25-16)13-5-7-18(17(20)8-13)22-14-3-4-15(22)11-26-10-14/h5,7-8,14-16H,2-4,6,9-11H2,1H3/t14?,15?,16-/m0/s1
InChIKeyFQVXXAHMRIUMNO-GPANFISMSA-N
XLogP3.60
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5S)-3-[3-fluoro-4-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one with MolForge

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Related Compounds

N-[[(5S)-3-[3-fluoro-4-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 126496057
N-[[(5R)-3-[3-fluoro-4-[(1S,5R)-3-thia-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]methanesulfonamide
CID 135148547
(5S)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 58372627
(5S)-3-[4-(4,4-dimethyl-1,4-azasilinan-1-yl)-3-fluorophenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 158399329
methyl 3-[(5S)-3-[3-fluoro-4-(3-oxo-3λ4-thia-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate
CID 148542033
3-(3-fluoro-4-propan-2-ylphenyl)-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 58277102
(5S)-3-[4-(1-ethanethioyl-1,2,5-triazepan-5-yl)-3-fluorophenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 161486839
(5S)-3-[3-fluoro-4-(2-propan-2-yl-1,2,5-oxadiazepan-5-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 147769623
5-[2-fluoro-4-[(5S)-2-oxo-5-(3-oxobutyl)-1,3-oxazolidin-3-yl]phenyl]-N,N-dimethyl-1,2,5-oxadiazepane-2-carboxamide
CID 152938289
(5S)-3-[3-fluoro-4-[2-(2-hydroxyethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 159778683
3-[4-(2,2-dimethylpropyl)-2-fluorophenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 147211840
methyl 3-[(5S)-3-[3-fluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate
CID 157229886

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[3-fluoro-4-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-3-[3-fluoro-4-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one (CID 158114713) is (5S)-3-[3-fluoro-4-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-3-[3-fluoro-4-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-3-[3-fluoro-4-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one is CC(=O)CC[C@H]1CN(c2ccc(N3C4CCC3CSC4)c(F)c2)C(=O)O1.
What is the InChIKey of (5S)-3-[3-fluoro-4-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one?
The InChIKey is FQVXXAHMRIUMNO-GPANFISMSA-N. The full InChI is InChI=1S/C19H23FN2O3S/c1-12(23)2-6-16-9-21(19(24)25-16)13-5-7-18(17(20)8-13)22-14-3-4-15(22)11-26-10-14/h5,7-8,14-16H,2-4,6,9-11H2,1H3/t14?,15?,16-/m0/s1.
What are the key properties of (5S)-3-[3-fluoro-4-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one?
(5S)-3-[3-fluoro-4-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one has a molecular weight of 378.47 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[3-fluoro-4-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 158114713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).