2-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxy]-N-[4-(trifluoromethoxy)phenyl]acetamide

C15H13F3N4O6 — CID 57403983

IUPAC2-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxy]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(CO[C@@H]1COc2nc([N+](=O)[O-])cn2C1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H13F3N4O6/c16-15(17,18)28-10-3-1-9(2-4-10)19-13(23)8-26-11-5-21-6-12(22(24)25)20-14(21)27-7-11/h1-4,6,11H,5,7-8H2,(H,19,23)/t11-/m0/s1
InChIKeyPEFPMDAHYPUEME-NSHDSACASA-N
MW402.29 g/mol
LogP2.11
Rot. Bonds6

About 2-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxy]-N-[4-(trifluoromethoxy)phenyl]acetamide

2-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxy]-N-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 57403983) has the molecular formula C15H13F3N4O6 and a molecular weight of 402.29 g/mol. Its IUPAC name is 2-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxy]-N-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxy]-N-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID57403983
Molecular FormulaC15H13F3N4O6
Molecular Weight402.29 g/mol
Exact Mass402.08
IUPAC Name2-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxy]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(CO[C@@H]1COc2nc([N+](=O)[O-])cn2C1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H13F3N4O6/c16-15(17,18)28-10-3-1-9(2-4-10)19-13(23)8-26-11-5-21-6-12(22(24)25)20-14(21)27-7-11/h1-4,6,11H,5,7-8H2,(H,19,23)/t11-/m0/s1
InChIKeyPEFPMDAHYPUEME-NSHDSACASA-N
XLogP2.11
TPSA117.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxy]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxy]-N-[4-(trifluoromethoxy)phenyl]acetamide (CID 57403983) is 2-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxy]-N-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxy]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxy]-N-[4-(trifluoromethoxy)phenyl]acetamide is O=C(CO[C@@H]1COc2nc([N+](=O)[O-])cn2C1)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxy]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is PEFPMDAHYPUEME-NSHDSACASA-N. The full InChI is InChI=1S/C15H13F3N4O6/c16-15(17,18)28-10-3-1-9(2-4-10)19-13(23)8-26-11-5-21-6-12(22(24)25)20-14(21)27-7-11/h1-4,6,11H,5,7-8H2,(H,19,23)/t11-/m0/s1.
What are the key properties of 2-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxy]-N-[4-(trifluoromethoxy)phenyl]acetamide?
2-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxy]-N-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 402.29 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxy]-N-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 57403983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).