[(7S)-7-methyl-2-nitro-5,6-dihydroimidazo[2,1-b][1,3]oxazin-7-yl]methyl N-[4-(trifluoromethoxy)phenyl]carbamate

C16H15F3N4O6 — CID 162645304

IUPAC[(7S)-7-methyl-2-nitro-5,6-dihydroimidazo[2,1-b][1,3]oxazin-7-yl]methyl N-[4-(trifluoromethoxy)phenyl]carbamate
SMILESC[C@@]1(COC(=O)Nc2ccc(OC(F)(F)F)cc2)CCn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C16H15F3N4O6/c1-15(6-7-22-8-12(23(25)26)21-13(22)29-15)9-27-14(24)20-10-2-4-11(5-3-10)28-16(17,18)19/h2-5,8H,6-7,9H2,1H3,(H,20,24)/t15-/m0/s1
InChIKeyHBJBNGLJCUFYIO-HNNXBMFYSA-N
MW416.31 g/mol
LogP3.48
Rot. Bonds5

About [(7S)-7-methyl-2-nitro-5,6-dihydroimidazo[2,1-b][1,3]oxazin-7-yl]methyl N-[4-(trifluoromethoxy)phenyl]carbamate

[(7S)-7-methyl-2-nitro-5,6-dihydroimidazo[2,1-b][1,3]oxazin-7-yl]methyl N-[4-(trifluoromethoxy)phenyl]carbamate (PubChem CID 162645304) has the molecular formula C16H15F3N4O6 and a molecular weight of 416.31 g/mol. Its IUPAC name is [(7S)-7-methyl-2-nitro-5,6-dihydroimidazo[2,1-b][1,3]oxazin-7-yl]methyl N-[4-(trifluoromethoxy)phenyl]carbamate.

Molecular Properties

Compound Name[(7S)-7-methyl-2-nitro-5,6-dihydroimidazo[2,1-b][1,3]oxazin-7-yl]methyl N-[4-(trifluoromethoxy)phenyl]carbamate
PubChem CID162645304
Molecular FormulaC16H15F3N4O6
Molecular Weight416.31 g/mol
Exact Mass416.09
IUPAC Name[(7S)-7-methyl-2-nitro-5,6-dihydroimidazo[2,1-b][1,3]oxazin-7-yl]methyl N-[4-(trifluoromethoxy)phenyl]carbamate
SMILESC[C@@]1(COC(=O)Nc2ccc(OC(F)(F)F)cc2)CCn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C16H15F3N4O6/c1-15(6-7-22-8-12(23(25)26)21-13(22)29-15)9-27-14(24)20-10-2-4-11(5-3-10)28-16(17,18)19/h2-5,8H,6-7,9H2,1H3,(H,20,24)/t15-/m0/s1
InChIKeyHBJBNGLJCUFYIO-HNNXBMFYSA-N
XLogP3.48
TPSA117.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.31
LogP ≤ 53.48
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of [(7S)-7-methyl-2-nitro-5,6-dihydroimidazo[2,1-b][1,3]oxazin-7-yl]methyl N-[4-(trifluoromethoxy)phenyl]carbamate?
The IUPAC name of [(7S)-7-methyl-2-nitro-5,6-dihydroimidazo[2,1-b][1,3]oxazin-7-yl]methyl N-[4-(trifluoromethoxy)phenyl]carbamate (CID 162645304) is [(7S)-7-methyl-2-nitro-5,6-dihydroimidazo[2,1-b][1,3]oxazin-7-yl]methyl N-[4-(trifluoromethoxy)phenyl]carbamate.
What is the SMILES notation for [(7S)-7-methyl-2-nitro-5,6-dihydroimidazo[2,1-b][1,3]oxazin-7-yl]methyl N-[4-(trifluoromethoxy)phenyl]carbamate?
The canonical SMILES for [(7S)-7-methyl-2-nitro-5,6-dihydroimidazo[2,1-b][1,3]oxazin-7-yl]methyl N-[4-(trifluoromethoxy)phenyl]carbamate is C[C@@]1(COC(=O)Nc2ccc(OC(F)(F)F)cc2)CCn2cc([N+](=O)[O-])nc2O1.
What is the InChIKey of [(7S)-7-methyl-2-nitro-5,6-dihydroimidazo[2,1-b][1,3]oxazin-7-yl]methyl N-[4-(trifluoromethoxy)phenyl]carbamate?
The InChIKey is HBJBNGLJCUFYIO-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H15F3N4O6/c1-15(6-7-22-8-12(23(25)26)21-13(22)29-15)9-27-14(24)20-10-2-4-11(5-3-10)28-16(17,18)19/h2-5,8H,6-7,9H2,1H3,(H,20,24)/t15-/m0/s1.
What are the key properties of [(7S)-7-methyl-2-nitro-5,6-dihydroimidazo[2,1-b][1,3]oxazin-7-yl]methyl N-[4-(trifluoromethoxy)phenyl]carbamate?
[(7S)-7-methyl-2-nitro-5,6-dihydroimidazo[2,1-b][1,3]oxazin-7-yl]methyl N-[4-(trifluoromethoxy)phenyl]carbamate has a molecular weight of 416.31 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-7-methyl-2-nitro-5,6-dihydroimidazo[2,1-b][1,3]oxazin-7-yl]methyl N-[4-(trifluoromethoxy)phenyl]carbamate is sourced from PubChem (CID 162645304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).