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

C15H15F3N4O5 — CID 53465374

IUPAC2-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]amino]-2-[4-(trifluoromethoxy)phenyl]ethanol
SMILESO=[N+]([O-])c1cn2c(n1)OC[C@@H](NC(CO)c1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C15H15F3N4O5/c16-15(17,18)27-11-3-1-9(2-4-11)12(7-23)19-10-5-21-6-13(22(24)25)20-14(21)26-8-10/h1-4,6,10,12,19,23H,5,7-8H2/t10-,12?/m0/s1
InChIKeyLJDDAMIHUNACNT-NUHJPDEHSA-N
MW388.30 g/mol
LogP1.77
Rot. Bonds6

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

2-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]amino]-2-[4-(trifluoromethoxy)phenyl]ethanol (PubChem CID 53465374) has the molecular formula C15H15F3N4O5 and a molecular weight of 388.30 g/mol. Its IUPAC name is 2-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]amino]-2-[4-(trifluoromethoxy)phenyl]ethanol.

Molecular Properties

Compound Name2-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]amino]-2-[4-(trifluoromethoxy)phenyl]ethanol
PubChem CID53465374
Molecular FormulaC15H15F3N4O5
Molecular Weight388.30 g/mol
Exact Mass388.10
IUPAC Name2-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]amino]-2-[4-(trifluoromethoxy)phenyl]ethanol
SMILESO=[N+]([O-])c1cn2c(n1)OC[C@@H](NC(CO)c1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C15H15F3N4O5/c16-15(17,18)27-11-3-1-9(2-4-11)12(7-23)19-10-5-21-6-13(22(24)25)20-14(21)26-8-10/h1-4,6,10,12,19,23H,5,7-8H2/t10-,12?/m0/s1
InChIKeyLJDDAMIHUNACNT-NUHJPDEHSA-N
XLogP1.77
TPSA111.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.30
LogP ≤ 51.77
H-Bond Donors ≤ 52
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]amino]-2-[4-(trifluoromethoxy)phenyl]ethanol?
The IUPAC name of 2-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]amino]-2-[4-(trifluoromethoxy)phenyl]ethanol (CID 53465374) is 2-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]amino]-2-[4-(trifluoromethoxy)phenyl]ethanol.
What is the SMILES notation for 2-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]amino]-2-[4-(trifluoromethoxy)phenyl]ethanol?
The canonical SMILES for 2-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]amino]-2-[4-(trifluoromethoxy)phenyl]ethanol is O=[N+]([O-])c1cn2c(n1)OC[C@@H](NC(CO)c1ccc(OC(F)(F)F)cc1)C2.
What is the InChIKey of 2-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]amino]-2-[4-(trifluoromethoxy)phenyl]ethanol?
The InChIKey is LJDDAMIHUNACNT-NUHJPDEHSA-N. The full InChI is InChI=1S/C15H15F3N4O5/c16-15(17,18)27-11-3-1-9(2-4-11)12(7-23)19-10-5-21-6-13(22(24)25)20-14(21)26-8-10/h1-4,6,10,12,19,23H,5,7-8H2/t10-,12?/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]amino]-2-[4-(trifluoromethoxy)phenyl]ethanol?
2-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]amino]-2-[4-(trifluoromethoxy)phenyl]ethanol has a molecular weight of 388.30 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 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]amino]-2-[4-(trifluoromethoxy)phenyl]ethanol is sourced from PubChem (CID 53465374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).