[(3R,3aS)-8-fluoro-1-oxo-7-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate

C18H21FN2O6S2 — CID 156532328

IUPAC[(3R,3aS)-8-fluoro-1-oxo-7-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@@H]1OC(=O)N2c3cc(F)c(N4C5CCC4CSC5)cc3OC[C@@H]12
InChIInChI=1S/C18H21FN2O6S2/c1-29(23,24)26-7-17-15-6-25-16-5-13(20-10-2-3-11(20)9-28-8-10)12(19)4-14(16)21(15)18(22)27-17/h4-5,10-11,15,17H,2-3,6-9H2,1H3/t10?,11?,15-,17-/m0/s1
InChIKeyMPSXAXSPQJGGAA-JJIXEQETSA-N
MW444.51 g/mol
LogP1.97
Rot. Bonds4

About [(3R,3aS)-8-fluoro-1-oxo-7-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate

[(3R,3aS)-8-fluoro-1-oxo-7-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate (PubChem CID 156532328) has the molecular formula C18H21FN2O6S2 and a molecular weight of 444.51 g/mol. Its IUPAC name is [(3R,3aS)-8-fluoro-1-oxo-7-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(3R,3aS)-8-fluoro-1-oxo-7-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate
PubChem CID156532328
Molecular FormulaC18H21FN2O6S2
Molecular Weight444.51 g/mol
Exact Mass444.08
IUPAC Name[(3R,3aS)-8-fluoro-1-oxo-7-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@@H]1OC(=O)N2c3cc(F)c(N4C5CCC4CSC5)cc3OC[C@@H]12
InChIInChI=1S/C18H21FN2O6S2/c1-29(23,24)26-7-17-15-6-25-16-5-13(20-10-2-3-11(20)9-28-8-10)12(19)4-14(16)21(15)18(22)27-17/h4-5,10-11,15,17H,2-3,6-9H2,1H3/t10?,11?,15-,17-/m0/s1
InChIKeyMPSXAXSPQJGGAA-JJIXEQETSA-N
XLogP1.97
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(3R,3aS)-8-fluoro-1-oxo-7-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate with MolForge

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Related Compounds

N-[[(3S,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide
CID 156495313
N-[[(3S,3aS)-7-(1,1-dioxo-1,4-thiazinan-4-yl)-8-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide
CID 156495307
N-[[(3S,3aS)-8-fluoro-1-oxo-7-(1-oxo-1,4-thiazinan-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide
CID 156495308
(3S,3aS)-3-(aminomethyl)-8-fluoro-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
CID 148219900
N-[[(3S,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-2-methylpropanamide
CID 148965893
methyl N-[[(3S,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]carbamate
CID 156532097
(3R,3aS)-8-fluoro-3-(hydroxymethyl)-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
CID 141726012
N-[[(3S,3aS)-8-fluoro-1-oxo-7-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]cyclopropanecarboxamide
CID 147928817
N-[[(3S,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]methanesulfonamide
CID 148343088
N-[[(3R,3aR)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide
CID 149170948
N-[[(3S,3aS)-8-fluoro-1-oxo-7-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]cyclobutanecarboxamide
CID 149588182
(3S,3aS)-8-fluoro-3-(methylaminomethyl)-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
CID 156495323

Frequently Asked Questions

What is the IUPAC name of [(3R,3aS)-8-fluoro-1-oxo-7-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate?
The IUPAC name of [(3R,3aS)-8-fluoro-1-oxo-7-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate (CID 156532328) is [(3R,3aS)-8-fluoro-1-oxo-7-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate.
What is the SMILES notation for [(3R,3aS)-8-fluoro-1-oxo-7-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate?
The canonical SMILES for [(3R,3aS)-8-fluoro-1-oxo-7-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate is CS(=O)(=O)OC[C@@H]1OC(=O)N2c3cc(F)c(N4C5CCC4CSC5)cc3OC[C@@H]12.
What is the InChIKey of [(3R,3aS)-8-fluoro-1-oxo-7-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate?
The InChIKey is MPSXAXSPQJGGAA-JJIXEQETSA-N. The full InChI is InChI=1S/C18H21FN2O6S2/c1-29(23,24)26-7-17-15-6-25-16-5-13(20-10-2-3-11(20)9-28-8-10)12(19)4-14(16)21(15)18(22)27-17/h4-5,10-11,15,17H,2-3,6-9H2,1H3/t10?,11?,15-,17-/m0/s1.
What are the key properties of [(3R,3aS)-8-fluoro-1-oxo-7-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate?
[(3R,3aS)-8-fluoro-1-oxo-7-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate has a molecular weight of 444.51 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS)-8-fluoro-1-oxo-7-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate is sourced from PubChem (CID 156532328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).