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

C21H24FN3O4S — CID 147928817

IUPACN-[[(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
SMILESO=C(NC[C@@H]1OC(=O)N2c3cc(F)c(N4C5CCC4CSC5)cc3OC[C@@H]12)C1CC1
InChIInChI=1S/C21H24FN3O4S/c22-14-5-16-18(6-15(14)24-12-3-4-13(24)10-30-9-12)28-8-17-19(29-21(27)25(16)17)7-23-20(26)11-1-2-11/h5-6,11-13,17,19H,1-4,7-10H2,(H,23,26)/t12?,13?,17-,19-/m0/s1
InChIKeyIJLQUXSVGGYPBF-OVCHONMVSA-N
MW433.51 g/mol
LogP2.52
Rot. Bonds4

About 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

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 (PubChem CID 147928817) has the molecular formula C21H24FN3O4S and a molecular weight of 433.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID147928817
Molecular FormulaC21H24FN3O4S
Molecular Weight433.51 g/mol
Exact Mass433.15
IUPAC NameN-[[(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
SMILESO=C(NC[C@@H]1OC(=O)N2c3cc(F)c(N4C5CCC4CSC5)cc3OC[C@@H]12)C1CC1
InChIInChI=1S/C21H24FN3O4S/c22-14-5-16-18(6-15(14)24-12-3-4-13(24)10-30-9-12)28-8-17-19(29-21(27)25(16)17)7-23-20(26)11-1-2-11/h5-6,11-13,17,19H,1-4,7-10H2,(H,23,26)/t12?,13?,17-,19-/m0/s1
InChIKeyIJLQUXSVGGYPBF-OVCHONMVSA-N
XLogP2.52
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NC[C@@H]1OC(=O)N2c3cc(F)c(N4C5CCC4CSC5)cc3OC[C@@H]12)C1CC1.
What is the InChIKey of 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?
The InChIKey is IJLQUXSVGGYPBF-OVCHONMVSA-N. The full InChI is InChI=1S/C21H24FN3O4S/c22-14-5-16-18(6-15(14)24-12-3-4-13(24)10-30-9-12)28-8-17-19(29-21(27)25(16)17)7-23-20(26)11-1-2-11/h5-6,11-13,17,19H,1-4,7-10H2,(H,23,26)/t12?,13?,17-,19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 433.51 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 147928817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).