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

C21H18F3N3O5 — CID 50913929

IUPAC2-nitro-7-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methoxymethyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
SMILESO=[N+]([O-])c1cn2c(n1)OC(COCc1ccc(-c3ccc(OC(F)(F)F)cc3)cc1)CC2
InChIInChI=1S/C21H18F3N3O5/c22-21(23,24)32-17-7-5-16(6-8-17)15-3-1-14(2-4-15)12-30-13-18-9-10-26-11-19(27(28)29)25-20(26)31-18/h1-8,11,18H,9-10,12-13H2
InChIKeyYXWALFWDXOZXLM-UHFFFAOYSA-N
MW449.39 g/mol
LogP4.72
Rot. Bonds7

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

2-nitro-7-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methoxymethyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (PubChem CID 50913929) has the molecular formula C21H18F3N3O5 and a molecular weight of 449.39 g/mol. Its IUPAC name is 2-nitro-7-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methoxymethyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine.

Molecular Properties

Compound Name2-nitro-7-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methoxymethyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
PubChem CID50913929
Molecular FormulaC21H18F3N3O5
Molecular Weight449.39 g/mol
Exact Mass449.12
IUPAC Name2-nitro-7-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methoxymethyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
SMILESO=[N+]([O-])c1cn2c(n1)OC(COCc1ccc(-c3ccc(OC(F)(F)F)cc3)cc1)CC2
InChIInChI=1S/C21H18F3N3O5/c22-21(23,24)32-17-7-5-16(6-8-17)15-3-1-14(2-4-15)12-30-13-18-9-10-26-11-19(27(28)29)25-20(26)31-18/h1-8,11,18H,9-10,12-13H2
InChIKeyYXWALFWDXOZXLM-UHFFFAOYSA-N
XLogP4.72
TPSA88.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.39
LogP ≤ 54.72
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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Frequently Asked Questions

What is the IUPAC name of 2-nitro-7-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methoxymethyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The IUPAC name of 2-nitro-7-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methoxymethyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (CID 50913929) is 2-nitro-7-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methoxymethyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine.
What is the SMILES notation for 2-nitro-7-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methoxymethyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The canonical SMILES for 2-nitro-7-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methoxymethyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine is O=[N+]([O-])c1cn2c(n1)OC(COCc1ccc(-c3ccc(OC(F)(F)F)cc3)cc1)CC2.
What is the InChIKey of 2-nitro-7-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methoxymethyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The InChIKey is YXWALFWDXOZXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O5/c22-21(23,24)32-17-7-5-16(6-8-17)15-3-1-14(2-4-15)12-30-13-18-9-10-26-11-19(27(28)29)25-20(26)31-18/h1-8,11,18H,9-10,12-13H2.
What are the key properties of 2-nitro-7-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methoxymethyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
2-nitro-7-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methoxymethyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine has a molecular weight of 449.39 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-7-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methoxymethyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine is sourced from PubChem (CID 50913929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).