(6S)-2-nitro-6-[[5-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-2-pyridinyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine

C21H15F3N4O5 — CID 50916526

IUPAC(6S)-2-nitro-6-[[5-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-2-pyridinyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
SMILESO=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(C#Cc3ccc(OC(F)(F)F)cc3)cn1)C2
InChIInChI=1S/C21H15F3N4O5/c22-21(23,24)33-17-7-4-14(5-8-17)1-2-15-3-6-16(25-9-15)12-31-18-10-27-11-19(28(29)30)26-20(27)32-13-18/h3-9,11,18H,10,12-13H2/t18-/m0/s1
InChIKeyIMAWBGLPMIBFHZ-SFHVURJKSA-N
MW460.37 g/mol
LogP3.46
Rot. Bonds5

About (6S)-2-nitro-6-[[5-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-2-pyridinyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine

(6S)-2-nitro-6-[[5-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-2-pyridinyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (PubChem CID 50916526) has the molecular formula C21H15F3N4O5 and a molecular weight of 460.37 g/mol. Its IUPAC name is (6S)-2-nitro-6-[[5-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-2-pyridinyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine.

Molecular Properties

Compound Name(6S)-2-nitro-6-[[5-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-2-pyridinyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
PubChem CID50916526
Molecular FormulaC21H15F3N4O5
Molecular Weight460.37 g/mol
Exact Mass460.10
IUPAC Name(6S)-2-nitro-6-[[5-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-2-pyridinyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
SMILESO=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(C#Cc3ccc(OC(F)(F)F)cc3)cn1)C2
InChIInChI=1S/C21H15F3N4O5/c22-21(23,24)33-17-7-4-14(5-8-17)1-2-15-3-6-16(25-9-15)12-31-18-10-27-11-19(28(29)30)26-20(27)32-13-18/h3-9,11,18H,10,12-13H2/t18-/m0/s1
InChIKeyIMAWBGLPMIBFHZ-SFHVURJKSA-N
XLogP3.46
TPSA101.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.37
LogP ≤ 53.46
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(6R)-2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 6320903
(6R)-2-nitro-6-[[4-(trifluoromethoxy)phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 50914370
(6S)-2-nitro-6-[[3-[4-(trifluoromethoxy)phenyl]phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 44627762
N-cyclopropyl-5-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine
CID 156889547
(6S)-2-nitro-6-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]oxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 54757189
N-methyl-N-[2-methyl-4-(trifluoromethoxy)phenyl]-5-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]pyrimidin-2-amine
CID 156889566
N-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide
CID 25232905
N-(2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl)-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 71593178
6-ethoxy-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 77395808
(6S)-6-[[1-(6-methoxy-3-pyridinyl)triazol-4-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 44817949
(6S)-2-nitro-6-[(4-phenylphenyl)methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 44627875
(6S)-2-nitro-N-[[6-[2-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine
CID 121404761

Frequently Asked Questions

What is the IUPAC name of (6S)-2-nitro-6-[[5-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-2-pyridinyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The IUPAC name of (6S)-2-nitro-6-[[5-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-2-pyridinyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (CID 50916526) is (6S)-2-nitro-6-[[5-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-2-pyridinyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine.
What is the SMILES notation for (6S)-2-nitro-6-[[5-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-2-pyridinyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The canonical SMILES for (6S)-2-nitro-6-[[5-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-2-pyridinyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine is O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(C#Cc3ccc(OC(F)(F)F)cc3)cn1)C2.
What is the InChIKey of (6S)-2-nitro-6-[[5-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-2-pyridinyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The InChIKey is IMAWBGLPMIBFHZ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H15F3N4O5/c22-21(23,24)33-17-7-4-14(5-8-17)1-2-15-3-6-16(25-9-15)12-31-18-10-27-11-19(28(29)30)26-20(27)32-13-18/h3-9,11,18H,10,12-13H2/t18-/m0/s1.
What are the key properties of (6S)-2-nitro-6-[[5-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-2-pyridinyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
(6S)-2-nitro-6-[[5-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-2-pyridinyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine has a molecular weight of 460.37 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-nitro-6-[[5-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-2-pyridinyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine is sourced from PubChem (CID 50916526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).