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

C16H13F3N6O4 — CID 44817774

IUPAC(6S)-2-nitro-6-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
SMILESO=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1cn(-c3ccc(C(F)(F)F)cc3)nn1)C2
InChIInChI=1S/C16H13F3N6O4/c17-16(18,19)10-1-3-12(4-2-10)24-5-11(21-22-24)8-28-13-6-23-7-14(25(26)27)20-15(23)29-9-13/h1-5,7,13H,6,8-9H2/t13-/m0/s1
InChIKeySXQNCGMUDGCUIX-ZDUSSCGKSA-N
MW410.31 g/mol
LogP2.37
Rot. Bonds5

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

(6S)-2-nitro-6-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (PubChem CID 44817774) has the molecular formula C16H13F3N6O4 and a molecular weight of 410.31 g/mol. Its IUPAC name is (6S)-2-nitro-6-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine.

Molecular Properties

Compound Name(6S)-2-nitro-6-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
PubChem CID44817774
Molecular FormulaC16H13F3N6O4
Molecular Weight410.31 g/mol
Exact Mass410.10
IUPAC Name(6S)-2-nitro-6-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
SMILESO=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1cn(-c3ccc(C(F)(F)F)cc3)nn1)C2
InChIInChI=1S/C16H13F3N6O4/c17-16(18,19)10-1-3-12(4-2-10)24-5-11(21-22-24)8-28-13-6-23-7-14(25(26)27)20-15(23)29-9-13/h1-5,7,13H,6,8-9H2/t13-/m0/s1
InChIKeySXQNCGMUDGCUIX-ZDUSSCGKSA-N
XLogP2.37
TPSA110.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.31
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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)-2-nitro-6-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The IUPAC name of (6S)-2-nitro-6-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (CID 44817774) is (6S)-2-nitro-6-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine.
What is the SMILES notation for (6S)-2-nitro-6-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The canonical SMILES for (6S)-2-nitro-6-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine is O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1cn(-c3ccc(C(F)(F)F)cc3)nn1)C2.
What is the InChIKey of (6S)-2-nitro-6-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The InChIKey is SXQNCGMUDGCUIX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H13F3N6O4/c17-16(18,19)10-1-3-12(4-2-10)24-5-11(21-22-24)8-28-13-6-23-7-14(25(26)27)20-15(23)29-9-13/h1-5,7,13H,6,8-9H2/t13-/m0/s1.
What are the key properties of (6S)-2-nitro-6-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
(6S)-2-nitro-6-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine has a molecular weight of 410.31 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-nitro-6-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine is sourced from PubChem (CID 44817774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).