2-nitro-6-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxymethyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine

C19H15F3N4O4 — CID 50914668

IUPAC2-nitro-6-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxymethyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
SMILESO=[N+]([O-])c1cn2c(n1)OCC(COc1ccc(-c3ccc(C(F)(F)F)cc3)nc1)C2
InChIInChI=1S/C19H15F3N4O4/c20-19(21,22)14-3-1-13(2-4-14)16-6-5-15(7-23-16)29-10-12-8-25-9-17(26(27)28)24-18(25)30-11-12/h1-7,9,12H,8,10-11H2
InChIKeyXIKLEESAKIVDNK-UHFFFAOYSA-N
MW420.35 g/mol
LogP3.96
Rot. Bonds5

About 2-nitro-6-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxymethyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine

2-nitro-6-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxymethyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (PubChem CID 50914668) has the molecular formula C19H15F3N4O4 and a molecular weight of 420.35 g/mol. Its IUPAC name is 2-nitro-6-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxymethyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine.

Molecular Properties

Compound Name2-nitro-6-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxymethyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
PubChem CID50914668
Molecular FormulaC19H15F3N4O4
Molecular Weight420.35 g/mol
Exact Mass420.10
IUPAC Name2-nitro-6-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxymethyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
SMILESO=[N+]([O-])c1cn2c(n1)OCC(COc1ccc(-c3ccc(C(F)(F)F)cc3)nc1)C2
InChIInChI=1S/C19H15F3N4O4/c20-19(21,22)14-3-1-13(2-4-14)16-6-5-15(7-23-16)29-10-12-8-25-9-17(26(27)28)24-18(25)30-11-12/h1-7,9,12H,8,10-11H2
InChIKeyXIKLEESAKIVDNK-UHFFFAOYSA-N
XLogP3.96
TPSA92.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.35
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Tba-354
CID 49836057
Dndi-0690
CID 137634027
7-[[6-(4-fluorophenyl)-3-pyridinyl]oxymethyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 50913782
(6S)-2-nitro-6-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 49851011
(6S)-6-[[5-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-pyridyl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 49851106
(6S)-6-[[6-(4-fluorophenyl)-3-pyridyl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 49851291
(6S)-6-[[6-[3-chloro-4-(trifluoromethoxy)phenyl]-3-pyridyl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 49851396
(6S)-6-[[6-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-pyridyl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 49851398
(6S)-2-Nitro-6-({6-[4-(trifluoromethoxy)phenyl]pyridazin-3-yl}methoxy)-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 49851610
(6S)-2-Nitro-6-({5-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl}methoxy)-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 49851716
(6S)-2-nitro-6-[[4-[5-(trifluoromethyl)-2-pyridyl]phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 49851822
(6S)-2-Nitro-6-({5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl}methoxy)-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 49851826

Frequently Asked Questions

What is the IUPAC name of 2-nitro-6-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxymethyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The IUPAC name of 2-nitro-6-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxymethyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (CID 50914668) is 2-nitro-6-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxymethyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine.
What is the SMILES notation for 2-nitro-6-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxymethyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The canonical SMILES for 2-nitro-6-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxymethyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine is O=[N+]([O-])c1cn2c(n1)OCC(COc1ccc(-c3ccc(C(F)(F)F)cc3)nc1)C2.
What is the InChIKey of 2-nitro-6-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxymethyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The InChIKey is XIKLEESAKIVDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O4/c20-19(21,22)14-3-1-13(2-4-14)16-6-5-15(7-23-16)29-10-12-8-25-9-17(26(27)28)24-18(25)30-11-12/h1-7,9,12H,8,10-11H2.
What are the key properties of 2-nitro-6-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxymethyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
2-nitro-6-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxymethyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine has a molecular weight of 420.35 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-6-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxymethyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine is sourced from PubChem (CID 50914668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).