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

C15H13FN6O4 — CID 44818121

IUPAC(6S)-6-[[2-(4-fluorophenyl)triazol-4-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
SMILESO=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1cnn(-c3ccc(F)cc3)n1)C2
InChIInChI=1S/C15H13FN6O4/c16-10-1-3-12(4-2-10)21-17-5-11(19-21)8-25-13-6-20-7-14(22(23)24)18-15(20)26-9-13/h1-5,7,13H,6,8-9H2/t13-/m0/s1
InChIKeyBTVZUFPZQMNJAP-ZDUSSCGKSA-N
MW360.31 g/mol
LogP1.49
Rot. Bonds5

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

(6S)-6-[[2-(4-fluorophenyl)triazol-4-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (PubChem CID 44818121) has the molecular formula C15H13FN6O4 and a molecular weight of 360.31 g/mol. Its IUPAC name is (6S)-6-[[2-(4-fluorophenyl)triazol-4-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine.

Molecular Properties

Compound Name(6S)-6-[[2-(4-fluorophenyl)triazol-4-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
PubChem CID44818121
Molecular FormulaC15H13FN6O4
Molecular Weight360.31 g/mol
Exact Mass360.10
IUPAC Name(6S)-6-[[2-(4-fluorophenyl)triazol-4-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
SMILESO=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1cnn(-c3ccc(F)cc3)n1)C2
InChIInChI=1S/C15H13FN6O4/c16-10-1-3-12(4-2-10)21-17-5-11(19-21)8-25-13-6-20-7-14(22(23)24)18-15(20)26-9-13/h1-5,7,13H,6,8-9H2/t13-/m0/s1
InChIKeyBTVZUFPZQMNJAP-ZDUSSCGKSA-N
XLogP1.49
TPSA110.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.31
LogP ≤ 51.49
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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Related Compounds

(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
4-[4-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]triazol-1-yl]benzonitrile
CID 44817775
(6S)-6-[[1-(3-fluoro-4-methoxy-phenyl)triazol-4-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 44817948
(6S)-2-nitro-6-[(2-phenyltriazol-4-yl)methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 44817950
(6S)-2-nitro-6-[[2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 44817951
(6S)-2-nitro-6-[[2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 44818122
(6S)-2-nitro-6-[[2-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 44818124
(6S)-6-[[2-(4-fluorophenyl)tetrazol-5-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 44818125
(6S)-2-nitro-6-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 44820270
(6S)-6-[[1-(4-fluorophenyl)pyrazol-4-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 44820271
(6S)-2-nitro-6-[[1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 44820426
(6S)-6-[[1-(4-fluorophenyl)pyrazol-3-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 44820427

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[[2-(4-fluorophenyl)triazol-4-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The IUPAC name of (6S)-6-[[2-(4-fluorophenyl)triazol-4-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (CID 44818121) is (6S)-6-[[2-(4-fluorophenyl)triazol-4-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine.
What is the SMILES notation for (6S)-6-[[2-(4-fluorophenyl)triazol-4-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The canonical SMILES for (6S)-6-[[2-(4-fluorophenyl)triazol-4-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine is O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1cnn(-c3ccc(F)cc3)n1)C2.
What is the InChIKey of (6S)-6-[[2-(4-fluorophenyl)triazol-4-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The InChIKey is BTVZUFPZQMNJAP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H13FN6O4/c16-10-1-3-12(4-2-10)21-17-5-11(19-21)8-25-13-6-20-7-14(22(23)24)18-15(20)26-9-13/h1-5,7,13H,6,8-9H2/t13-/m0/s1.
What are the key properties of (6S)-6-[[2-(4-fluorophenyl)triazol-4-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
(6S)-6-[[2-(4-fluorophenyl)triazol-4-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine has a molecular weight of 360.31 g/mol, XLogP of 1.49, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[[2-(4-fluorophenyl)triazol-4-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine is sourced from PubChem (CID 44818121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).