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

C16H16F3N3O5 — CID 142731446

IUPAC2-nitro-7-[2-[[4-(trifluoromethoxy)phenyl]methoxy]ethyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
SMILESO=[N+]([O-])c1cn2c(n1)OC(CCOCc1ccc(OC(F)(F)F)cc1)CC2
InChIInChI=1S/C16H16F3N3O5/c17-16(18,19)27-13-3-1-11(2-4-13)10-25-8-6-12-5-7-21-9-14(22(23)24)20-15(21)26-12/h1-4,9,12H,5-8,10H2
InChIKeyIZZNKQUDAVSGDT-UHFFFAOYSA-N
MW387.31 g/mol
LogP3.45
Rot. Bonds7

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

2-nitro-7-[2-[[4-(trifluoromethoxy)phenyl]methoxy]ethyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (PubChem CID 142731446) has the molecular formula C16H16F3N3O5 and a molecular weight of 387.31 g/mol. Its IUPAC name is 2-nitro-7-[2-[[4-(trifluoromethoxy)phenyl]methoxy]ethyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine.

Molecular Properties

Compound Name2-nitro-7-[2-[[4-(trifluoromethoxy)phenyl]methoxy]ethyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
PubChem CID142731446
Molecular FormulaC16H16F3N3O5
Molecular Weight387.31 g/mol
Exact Mass387.10
IUPAC Name2-nitro-7-[2-[[4-(trifluoromethoxy)phenyl]methoxy]ethyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
SMILESO=[N+]([O-])c1cn2c(n1)OC(CCOCc1ccc(OC(F)(F)F)cc1)CC2
InChIInChI=1S/C16H16F3N3O5/c17-16(18,19)27-13-3-1-11(2-4-13)10-25-8-6-12-5-7-21-9-14(22(23)24)20-15(21)26-12/h1-4,9,12H,5-8,10H2
InChIKeyIZZNKQUDAVSGDT-UHFFFAOYSA-N
XLogP3.45
TPSA88.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.31
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-nitro-7-[[2-[[4-(trifluoromethoxy)phenyl]methoxy]quinolin-6-yl]oxymethyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 70874823
(4-iodophenyl)methyl 2-[(7R)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl]ethyl carbonate
CID 142731454
7-methyl-2-nitro-7-[[4-(trifluoromethoxy)phenyl]methoxymethyl]-5,6-dihydroimidazo[2,1-b][1,3]oxazine
CID 50913930
(2S)-6-nitro-2-[[4-[4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperidin-1-yl]phenoxy]methyl]-2,3-dihydroimidazo[2,1-b][1,3]oxazole
CID 11466929
(6R)-2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 6320903
2-methyl-6-nitro-2-[[4-(trifluoromethoxy)phenyl]methoxymethyl]-3H-imidazo[2,1-b][1,3]oxazole
CID 50913481
7-[[3-chloro-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 70874848
2-nitro-7-[[4-[4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]piperidin-1-yl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 77141508
7-[[4-(4-fluorophenyl)phenoxy]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 50913483
(6S,7S)-7-ethyl-2-nitro-N-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine
CID 53327586
(2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl)methyl 4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazine-1-carboxylate
CID 142725685
(7R)-7-[[4-[(3R)-3-methyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]piperazin-1-yl]phenoxy]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 66558885

Frequently Asked Questions

What is the IUPAC name of 2-nitro-7-[2-[[4-(trifluoromethoxy)phenyl]methoxy]ethyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The IUPAC name of 2-nitro-7-[2-[[4-(trifluoromethoxy)phenyl]methoxy]ethyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (CID 142731446) is 2-nitro-7-[2-[[4-(trifluoromethoxy)phenyl]methoxy]ethyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine.
What is the SMILES notation for 2-nitro-7-[2-[[4-(trifluoromethoxy)phenyl]methoxy]ethyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The canonical SMILES for 2-nitro-7-[2-[[4-(trifluoromethoxy)phenyl]methoxy]ethyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine is O=[N+]([O-])c1cn2c(n1)OC(CCOCc1ccc(OC(F)(F)F)cc1)CC2.
What is the InChIKey of 2-nitro-7-[2-[[4-(trifluoromethoxy)phenyl]methoxy]ethyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The InChIKey is IZZNKQUDAVSGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O5/c17-16(18,19)27-13-3-1-11(2-4-13)10-25-8-6-12-5-7-21-9-14(22(23)24)20-15(21)26-12/h1-4,9,12H,5-8,10H2.
What are the key properties of 2-nitro-7-[2-[[4-(trifluoromethoxy)phenyl]methoxy]ethyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
2-nitro-7-[2-[[4-(trifluoromethoxy)phenyl]methoxy]ethyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine has a molecular weight of 387.31 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-7-[2-[[4-(trifluoromethoxy)phenyl]methoxy]ethyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine is sourced from PubChem (CID 142731446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).