(6S,7S)-7-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-ol

C15H14F3N3O6 — CID 67323574

IUPAC(6S,7S)-7-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-ol
SMILESO=[N+]([O-])c1cn2c(n1)O[C@@H](CC(O)c1ccc(OC(F)(F)F)cc1)[C@@H](O)C2
InChIInChI=1S/C15H14F3N3O6/c16-15(17,18)27-9-3-1-8(2-4-9)10(22)5-12-11(23)6-20-7-13(21(24)25)19-14(20)26-12/h1-4,7,10-12,22-23H,5-6H2/t10?,11-,12-/m0/s1
InChIKeyLDGKISVKJCBQDE-RAMGSTBQSA-N
MW389.29 g/mol
LogP1.94
Rot. Bonds5

About (6S,7S)-7-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-ol

(6S,7S)-7-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-ol (PubChem CID 67323574) has the molecular formula C15H14F3N3O6 and a molecular weight of 389.29 g/mol. Its IUPAC name is (6S,7S)-7-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-ol.

Molecular Properties

Compound Name(6S,7S)-7-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-ol
PubChem CID67323574
Molecular FormulaC15H14F3N3O6
Molecular Weight389.29 g/mol
Exact Mass389.08
IUPAC Name(6S,7S)-7-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-ol
SMILESO=[N+]([O-])c1cn2c(n1)O[C@@H](CC(O)c1ccc(OC(F)(F)F)cc1)[C@@H](O)C2
InChIInChI=1S/C15H14F3N3O6/c16-15(17,18)27-9-3-1-8(2-4-9)10(22)5-12-11(23)6-20-7-13(21(24)25)19-14(20)26-12/h1-4,7,10-12,22-23H,5-6H2/t10?,11-,12-/m0/s1
InChIKeyLDGKISVKJCBQDE-RAMGSTBQSA-N
XLogP1.94
TPSA119.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.29
LogP ≤ 51.94
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 (6S,7S)-7-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-ol?
The IUPAC name of (6S,7S)-7-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-ol (CID 67323574) is (6S,7S)-7-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-ol.
What is the SMILES notation for (6S,7S)-7-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-ol?
The canonical SMILES for (6S,7S)-7-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-ol is O=[N+]([O-])c1cn2c(n1)O[C@@H](CC(O)c1ccc(OC(F)(F)F)cc1)[C@@H](O)C2.
What is the InChIKey of (6S,7S)-7-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-ol?
The InChIKey is LDGKISVKJCBQDE-RAMGSTBQSA-N. The full InChI is InChI=1S/C15H14F3N3O6/c16-15(17,18)27-9-3-1-8(2-4-9)10(22)5-12-11(23)6-20-7-13(21(24)25)19-14(20)26-12/h1-4,7,10-12,22-23H,5-6H2/t10?,11-,12-/m0/s1.
What are the key properties of (6S,7S)-7-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-ol?
(6S,7S)-7-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-ol has a molecular weight of 389.29 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-7-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-ol is sourced from PubChem (CID 67323574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).