(6S)-6-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine

C16H13FN4O5 — CID 44820430

IUPAC(6S)-6-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
SMILESO=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1cc(-c3ccc(F)cc3)no1)C2
InChIInChI=1S/C16H13FN4O5/c17-11-3-1-10(2-4-11)14-5-12(26-19-14)8-24-13-6-20-7-15(21(22)23)18-16(20)25-9-13/h1-5,7,13H,6,8-9H2/t13-/m0/s1
InChIKeyXZUOPFNAEZKLBJ-ZDUSSCGKSA-N
MW360.30 g/mol
LogP2.56
Rot. Bonds5

About (6S)-6-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine

(6S)-6-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (PubChem CID 44820430) has the molecular formula C16H13FN4O5 and a molecular weight of 360.30 g/mol. Its IUPAC name is (6S)-6-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine.

Molecular Properties

Compound Name(6S)-6-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
PubChem CID44820430
Molecular FormulaC16H13FN4O5
Molecular Weight360.30 g/mol
Exact Mass360.09
IUPAC Name(6S)-6-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
SMILESO=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1cc(-c3ccc(F)cc3)no1)C2
InChIInChI=1S/C16H13FN4O5/c17-11-3-1-10(2-4-11)14-5-12(26-19-14)8-24-13-6-20-7-15(21(22)23)18-16(20)25-9-13/h1-5,7,13H,6,8-9H2/t13-/m0/s1
InChIKeyXZUOPFNAEZKLBJ-ZDUSSCGKSA-N
XLogP2.56
TPSA105.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.30
LogP ≤ 52.56
H-Bond Donors ≤ 50
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)-6-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The IUPAC name of (6S)-6-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (CID 44820430) is (6S)-6-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine.
What is the SMILES notation for (6S)-6-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The canonical SMILES for (6S)-6-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine is O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1cc(-c3ccc(F)cc3)no1)C2.
What is the InChIKey of (6S)-6-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The InChIKey is XZUOPFNAEZKLBJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H13FN4O5/c17-11-3-1-10(2-4-11)14-5-12(26-19-14)8-24-13-6-20-7-15(21(22)23)18-16(20)25-9-13/h1-5,7,13H,6,8-9H2/t13-/m0/s1.
What are the key properties of (6S)-6-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
(6S)-6-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine has a molecular weight of 360.30 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine is sourced from PubChem (CID 44820430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).