(3S,3aS)-8-fluoro-3-[(1,2-oxazol-3-ylamino)methyl]-7-(6-thia-8-azabicyclo[3.2.2]nonan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one

C21H23FN4O4S — CID 156532524

IUPAC(3S,3aS)-8-fluoro-3-[(1,2-oxazol-3-ylamino)methyl]-7-(6-thia-8-azabicyclo[3.2.2]nonan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
SMILESO=C1O[C@@H](CNc2ccon2)[C@@H]2COc3cc(N4CC5CCCC4CS5)c(F)cc3N12
InChIInChI=1S/C21H23FN4O4S/c22-14-6-16-18(7-15(14)25-9-13-3-1-2-12(25)11-31-13)28-10-17-19(30-21(27)26(16)17)8-23-20-4-5-29-24-20/h4-7,12-13,17,19H,1-3,8-11H2,(H,23,24)/t12?,13?,17-,19-/m0/s1
InChIKeyWKEOFLBOUHIVCD-OVCHONMVSA-N
MW446.50 g/mol
LogP3.49
Rot. Bonds4

About (3S,3aS)-8-fluoro-3-[(1,2-oxazol-3-ylamino)methyl]-7-(6-thia-8-azabicyclo[3.2.2]nonan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one

(3S,3aS)-8-fluoro-3-[(1,2-oxazol-3-ylamino)methyl]-7-(6-thia-8-azabicyclo[3.2.2]nonan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one (PubChem CID 156532524) has the molecular formula C21H23FN4O4S and a molecular weight of 446.50 g/mol. Its IUPAC name is (3S,3aS)-8-fluoro-3-[(1,2-oxazol-3-ylamino)methyl]-7-(6-thia-8-azabicyclo[3.2.2]nonan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one.

Molecular Properties

Compound Name(3S,3aS)-8-fluoro-3-[(1,2-oxazol-3-ylamino)methyl]-7-(6-thia-8-azabicyclo[3.2.2]nonan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
PubChem CID156532524
Molecular FormulaC21H23FN4O4S
Molecular Weight446.50 g/mol
Exact Mass446.14
IUPAC Name(3S,3aS)-8-fluoro-3-[(1,2-oxazol-3-ylamino)methyl]-7-(6-thia-8-azabicyclo[3.2.2]nonan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
SMILESO=C1O[C@@H](CNc2ccon2)[C@@H]2COc3cc(N4CC5CCCC4CS5)c(F)cc3N12
InChIInChI=1S/C21H23FN4O4S/c22-14-6-16-18(7-15(14)25-9-13-3-1-2-12(25)11-31-13)28-10-17-19(30-21(27)26(16)17)8-23-20-4-5-29-24-20/h4-7,12-13,17,19H,1-3,8-11H2,(H,23,24)/t12?,13?,17-,19-/m0/s1
InChIKeyWKEOFLBOUHIVCD-OVCHONMVSA-N
XLogP3.49
TPSA80.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S,3aS)-8-fluoro-3-[(1,2-oxazol-3-ylamino)methyl]-7-(6-thia-8-azabicyclo[3.2.2]nonan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS)-8-fluoro-3-[(1,2-oxazol-3-ylamino)methyl]-7-(6-thia-8-azabicyclo[3.2.2]nonan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one?
The IUPAC name of (3S,3aS)-8-fluoro-3-[(1,2-oxazol-3-ylamino)methyl]-7-(6-thia-8-azabicyclo[3.2.2]nonan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one (CID 156532524) is (3S,3aS)-8-fluoro-3-[(1,2-oxazol-3-ylamino)methyl]-7-(6-thia-8-azabicyclo[3.2.2]nonan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one.
What is the SMILES notation for (3S,3aS)-8-fluoro-3-[(1,2-oxazol-3-ylamino)methyl]-7-(6-thia-8-azabicyclo[3.2.2]nonan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one?
The canonical SMILES for (3S,3aS)-8-fluoro-3-[(1,2-oxazol-3-ylamino)methyl]-7-(6-thia-8-azabicyclo[3.2.2]nonan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one is O=C1O[C@@H](CNc2ccon2)[C@@H]2COc3cc(N4CC5CCCC4CS5)c(F)cc3N12.
What is the InChIKey of (3S,3aS)-8-fluoro-3-[(1,2-oxazol-3-ylamino)methyl]-7-(6-thia-8-azabicyclo[3.2.2]nonan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one?
The InChIKey is WKEOFLBOUHIVCD-OVCHONMVSA-N. The full InChI is InChI=1S/C21H23FN4O4S/c22-14-6-16-18(7-15(14)25-9-13-3-1-2-12(25)11-31-13)28-10-17-19(30-21(27)26(16)17)8-23-20-4-5-29-24-20/h4-7,12-13,17,19H,1-3,8-11H2,(H,23,24)/t12?,13?,17-,19-/m0/s1.
What are the key properties of (3S,3aS)-8-fluoro-3-[(1,2-oxazol-3-ylamino)methyl]-7-(6-thia-8-azabicyclo[3.2.2]nonan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one?
(3S,3aS)-8-fluoro-3-[(1,2-oxazol-3-ylamino)methyl]-7-(6-thia-8-azabicyclo[3.2.2]nonan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one has a molecular weight of 446.50 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS)-8-fluoro-3-[(1,2-oxazol-3-ylamino)methyl]-7-(6-thia-8-azabicyclo[3.2.2]nonan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one is sourced from PubChem (CID 156532524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).