N-[[(3S,3aR)-7-bromo-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide

C13H13BrN2O4 — CID 56648300

IUPACN-[[(3S,3aR)-7-bromo-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1OC(=O)N2c3ccc(Br)cc3OC[C@H]12
InChIInChI=1S/C13H13BrN2O4/c1-7(17)15-5-12-10-6-19-11-4-8(14)2-3-9(11)16(10)13(18)20-12/h2-4,10,12H,5-6H2,1H3,(H,15,17)/t10-,12+/m1/s1
InChIKeyNRHKEEDNWBJVPC-PWSUYJOCSA-N
MW341.16 g/mol
LogP1.67
Rot. Bonds2

About N-[[(3S,3aR)-7-bromo-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide

N-[[(3S,3aR)-7-bromo-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide (PubChem CID 56648300) has the molecular formula C13H13BrN2O4 and a molecular weight of 341.16 g/mol. Its IUPAC name is N-[[(3S,3aR)-7-bromo-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(3S,3aR)-7-bromo-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide
PubChem CID56648300
Molecular FormulaC13H13BrN2O4
Molecular Weight341.16 g/mol
Exact Mass340.01
IUPAC NameN-[[(3S,3aR)-7-bromo-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1OC(=O)N2c3ccc(Br)cc3OC[C@H]12
InChIInChI=1S/C13H13BrN2O4/c1-7(17)15-5-12-10-6-19-11-4-8(14)2-3-9(11)16(10)13(18)20-12/h2-4,10,12H,5-6H2,1H3,(H,15,17)/t10-,12+/m1/s1
InChIKeyNRHKEEDNWBJVPC-PWSUYJOCSA-N
XLogP1.67
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.16
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,3aR)-7-bromo-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide?
The IUPAC name of N-[[(3S,3aR)-7-bromo-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide (CID 56648300) is N-[[(3S,3aR)-7-bromo-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide.
What is the SMILES notation for N-[[(3S,3aR)-7-bromo-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide?
The canonical SMILES for N-[[(3S,3aR)-7-bromo-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide is CC(=O)NC[C@@H]1OC(=O)N2c3ccc(Br)cc3OC[C@H]12.
What is the InChIKey of N-[[(3S,3aR)-7-bromo-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide?
The InChIKey is NRHKEEDNWBJVPC-PWSUYJOCSA-N. The full InChI is InChI=1S/C13H13BrN2O4/c1-7(17)15-5-12-10-6-19-11-4-8(14)2-3-9(11)16(10)13(18)20-12/h2-4,10,12H,5-6H2,1H3,(H,15,17)/t10-,12+/m1/s1.
What are the key properties of N-[[(3S,3aR)-7-bromo-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide?
N-[[(3S,3aR)-7-bromo-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide has a molecular weight of 341.16 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,3aR)-7-bromo-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide is sourced from PubChem (CID 56648300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).