(7S)-7-methyl-2-nitro-7-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-5,6-dihydroimidazo[2,1-b][1,3]oxazine

C14H13F3N4O4 — CID 166635516

IUPAC(7S)-7-methyl-2-nitro-7-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-5,6-dihydroimidazo[2,1-b][1,3]oxazine
SMILESC[C@@]1(COc2ccc(C(F)(F)F)cn2)CCn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C14H13F3N4O4/c1-13(4-5-20-7-10(21(22)23)19-12(20)25-13)8-24-11-3-2-9(6-18-11)14(15,16)17/h2-3,6-7H,4-5,8H2,1H3/t13-/m0/s1
InChIKeyIPSCEEDMLVAPAA-ZDUSSCGKSA-N
MW358.28 g/mol
LogP2.83
Rot. Bonds4

About (7S)-7-methyl-2-nitro-7-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-5,6-dihydroimidazo[2,1-b][1,3]oxazine

(7S)-7-methyl-2-nitro-7-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-5,6-dihydroimidazo[2,1-b][1,3]oxazine (PubChem CID 166635516) has the molecular formula C14H13F3N4O4 and a molecular weight of 358.28 g/mol. Its IUPAC name is (7S)-7-methyl-2-nitro-7-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-5,6-dihydroimidazo[2,1-b][1,3]oxazine.

Molecular Properties

Compound Name(7S)-7-methyl-2-nitro-7-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-5,6-dihydroimidazo[2,1-b][1,3]oxazine
PubChem CID166635516
Molecular FormulaC14H13F3N4O4
Molecular Weight358.28 g/mol
Exact Mass358.09
IUPAC Name(7S)-7-methyl-2-nitro-7-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-5,6-dihydroimidazo[2,1-b][1,3]oxazine
SMILESC[C@@]1(COc2ccc(C(F)(F)F)cn2)CCn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C14H13F3N4O4/c1-13(4-5-20-7-10(21(22)23)19-12(20)25-13)8-24-11-3-2-9(6-18-11)14(15,16)17/h2-3,6-7H,4-5,8H2,1H3/t13-/m0/s1
InChIKeyIPSCEEDMLVAPAA-ZDUSSCGKSA-N
XLogP2.83
TPSA92.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 52.83
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 (7S)-7-methyl-2-nitro-7-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-5,6-dihydroimidazo[2,1-b][1,3]oxazine?
The IUPAC name of (7S)-7-methyl-2-nitro-7-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-5,6-dihydroimidazo[2,1-b][1,3]oxazine (CID 166635516) is (7S)-7-methyl-2-nitro-7-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-5,6-dihydroimidazo[2,1-b][1,3]oxazine.
What is the SMILES notation for (7S)-7-methyl-2-nitro-7-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-5,6-dihydroimidazo[2,1-b][1,3]oxazine?
The canonical SMILES for (7S)-7-methyl-2-nitro-7-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-5,6-dihydroimidazo[2,1-b][1,3]oxazine is C[C@@]1(COc2ccc(C(F)(F)F)cn2)CCn2cc([N+](=O)[O-])nc2O1.
What is the InChIKey of (7S)-7-methyl-2-nitro-7-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-5,6-dihydroimidazo[2,1-b][1,3]oxazine?
The InChIKey is IPSCEEDMLVAPAA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H13F3N4O4/c1-13(4-5-20-7-10(21(22)23)19-12(20)25-13)8-24-11-3-2-9(6-18-11)14(15,16)17/h2-3,6-7H,4-5,8H2,1H3/t13-/m0/s1.
What are the key properties of (7S)-7-methyl-2-nitro-7-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-5,6-dihydroimidazo[2,1-b][1,3]oxazine?
(7S)-7-methyl-2-nitro-7-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-5,6-dihydroimidazo[2,1-b][1,3]oxazine has a molecular weight of 358.28 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-methyl-2-nitro-7-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-5,6-dihydroimidazo[2,1-b][1,3]oxazine is sourced from PubChem (CID 166635516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).