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

C15H13F3N4O6 — CID 56945860

IUPAC[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl] N-methyl-N-[4-(trifluoromethoxy)phenyl]carbamate
SMILESCN(C(=O)O[C@@H]1COc2nc([N+](=O)[O-])cn2C1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H13F3N4O6/c1-20(9-2-4-10(5-3-9)28-15(16,17)18)14(23)27-11-6-21-7-12(22(24)25)19-13(21)26-8-11/h2-5,7,11H,6,8H2,1H3/t11-/m0/s1
InChIKeyAYJRIPQMNNRHNH-NSHDSACASA-N
MW402.29 g/mol
LogP2.72
Rot. Bonds4

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

[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl] N-methyl-N-[4-(trifluoromethoxy)phenyl]carbamate (PubChem CID 56945860) has the molecular formula C15H13F3N4O6 and a molecular weight of 402.29 g/mol. Its IUPAC name is [(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl] N-methyl-N-[4-(trifluoromethoxy)phenyl]carbamate.

Molecular Properties

Compound Name[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl] N-methyl-N-[4-(trifluoromethoxy)phenyl]carbamate
PubChem CID56945860
Molecular FormulaC15H13F3N4O6
Molecular Weight402.29 g/mol
Exact Mass402.08
IUPAC Name[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl] N-methyl-N-[4-(trifluoromethoxy)phenyl]carbamate
SMILESCN(C(=O)O[C@@H]1COc2nc([N+](=O)[O-])cn2C1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H13F3N4O6/c1-20(9-2-4-10(5-3-9)28-15(16,17)18)14(23)27-11-6-21-7-12(22(24)25)19-13(21)26-8-11/h2-5,7,11H,6,8H2,1H3/t11-/m0/s1
InChIKeyAYJRIPQMNNRHNH-NSHDSACASA-N
XLogP2.72
TPSA108.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 52.72
H-Bond Donors ≤ 50
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 [(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl] N-methyl-N-[4-(trifluoromethoxy)phenyl]carbamate?
The IUPAC name of [(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl] N-methyl-N-[4-(trifluoromethoxy)phenyl]carbamate (CID 56945860) is [(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl] N-methyl-N-[4-(trifluoromethoxy)phenyl]carbamate.
What is the SMILES notation for [(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl] N-methyl-N-[4-(trifluoromethoxy)phenyl]carbamate?
The canonical SMILES for [(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl] N-methyl-N-[4-(trifluoromethoxy)phenyl]carbamate is CN(C(=O)O[C@@H]1COc2nc([N+](=O)[O-])cn2C1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl] N-methyl-N-[4-(trifluoromethoxy)phenyl]carbamate?
The InChIKey is AYJRIPQMNNRHNH-NSHDSACASA-N. The full InChI is InChI=1S/C15H13F3N4O6/c1-20(9-2-4-10(5-3-9)28-15(16,17)18)14(23)27-11-6-21-7-12(22(24)25)19-13(21)26-8-11/h2-5,7,11H,6,8H2,1H3/t11-/m0/s1.
What are the key properties of [(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl] N-methyl-N-[4-(trifluoromethoxy)phenyl]carbamate?
[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl] N-methyl-N-[4-(trifluoromethoxy)phenyl]carbamate has a molecular weight of 402.29 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl] N-methyl-N-[4-(trifluoromethoxy)phenyl]carbamate is sourced from PubChem (CID 56945860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).