7-methyl-2-nitro-7-[[3-(trifluoromethoxy)phenyl]methoxymethyl]-5,6-dihydroimidazo[2,1-b][1,3]oxazine

C16H16F3N3O5 — CID 50914227

IUPAC7-methyl-2-nitro-7-[[3-(trifluoromethoxy)phenyl]methoxymethyl]-5,6-dihydroimidazo[2,1-b][1,3]oxazine
SMILESCC1(COCc2cccc(OC(F)(F)F)c2)CCn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C16H16F3N3O5/c1-15(5-6-21-8-13(22(23)24)20-14(21)27-15)10-25-9-11-3-2-4-12(7-11)26-16(17,18)19/h2-4,7-8H,5-6,9-10H2,1H3
InChIKeySPAYDMYBDJTUPR-UHFFFAOYSA-N
MW387.31 g/mol
LogP3.45
Rot. Bonds6

About 7-methyl-2-nitro-7-[[3-(trifluoromethoxy)phenyl]methoxymethyl]-5,6-dihydroimidazo[2,1-b][1,3]oxazine

7-methyl-2-nitro-7-[[3-(trifluoromethoxy)phenyl]methoxymethyl]-5,6-dihydroimidazo[2,1-b][1,3]oxazine (PubChem CID 50914227) has the molecular formula C16H16F3N3O5 and a molecular weight of 387.31 g/mol. Its IUPAC name is 7-methyl-2-nitro-7-[[3-(trifluoromethoxy)phenyl]methoxymethyl]-5,6-dihydroimidazo[2,1-b][1,3]oxazine.

Molecular Properties

Compound Name7-methyl-2-nitro-7-[[3-(trifluoromethoxy)phenyl]methoxymethyl]-5,6-dihydroimidazo[2,1-b][1,3]oxazine
PubChem CID50914227
Molecular FormulaC16H16F3N3O5
Molecular Weight387.31 g/mol
Exact Mass387.10
IUPAC Name7-methyl-2-nitro-7-[[3-(trifluoromethoxy)phenyl]methoxymethyl]-5,6-dihydroimidazo[2,1-b][1,3]oxazine
SMILESCC1(COCc2cccc(OC(F)(F)F)c2)CCn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C16H16F3N3O5/c1-15(5-6-21-8-13(22(23)24)20-14(21)27-15)10-25-9-11-3-2-4-12(7-11)26-16(17,18)19/h2-4,7-8H,5-6,9-10H2,1H3
InChIKeySPAYDMYBDJTUPR-UHFFFAOYSA-N
XLogP3.45
TPSA88.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
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': '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 7-methyl-2-nitro-7-[[3-(trifluoromethoxy)phenyl]methoxymethyl]-5,6-dihydroimidazo[2,1-b][1,3]oxazine?
The IUPAC name of 7-methyl-2-nitro-7-[[3-(trifluoromethoxy)phenyl]methoxymethyl]-5,6-dihydroimidazo[2,1-b][1,3]oxazine (CID 50914227) is 7-methyl-2-nitro-7-[[3-(trifluoromethoxy)phenyl]methoxymethyl]-5,6-dihydroimidazo[2,1-b][1,3]oxazine.
What is the SMILES notation for 7-methyl-2-nitro-7-[[3-(trifluoromethoxy)phenyl]methoxymethyl]-5,6-dihydroimidazo[2,1-b][1,3]oxazine?
The canonical SMILES for 7-methyl-2-nitro-7-[[3-(trifluoromethoxy)phenyl]methoxymethyl]-5,6-dihydroimidazo[2,1-b][1,3]oxazine is CC1(COCc2cccc(OC(F)(F)F)c2)CCn2cc([N+](=O)[O-])nc2O1.
What is the InChIKey of 7-methyl-2-nitro-7-[[3-(trifluoromethoxy)phenyl]methoxymethyl]-5,6-dihydroimidazo[2,1-b][1,3]oxazine?
The InChIKey is SPAYDMYBDJTUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O5/c1-15(5-6-21-8-13(22(23)24)20-14(21)27-15)10-25-9-11-3-2-4-12(7-11)26-16(17,18)19/h2-4,7-8H,5-6,9-10H2,1H3.
What are the key properties of 7-methyl-2-nitro-7-[[3-(trifluoromethoxy)phenyl]methoxymethyl]-5,6-dihydroimidazo[2,1-b][1,3]oxazine?
7-methyl-2-nitro-7-[[3-(trifluoromethoxy)phenyl]methoxymethyl]-5,6-dihydroimidazo[2,1-b][1,3]oxazine has a molecular weight of 387.31 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-nitro-7-[[3-(trifluoromethoxy)phenyl]methoxymethyl]-5,6-dihydroimidazo[2,1-b][1,3]oxazine is sourced from PubChem (CID 50914227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).