(4R,5S)-3-azido-5-[2-(trifluoromethyl)phenoxazin-10-yl]oxan-4-ol

C18H15F3N4O3 — CID 126694136

IUPAC(4R,5S)-3-azido-5-[2-(trifluoromethyl)phenoxazin-10-yl]oxan-4-ol
SMILES[N-]=[N+]=NC1COC[C@H](N2c3ccccc3Oc3ccc(C(F)(F)F)cc32)[C@H]1O
InChIInChI=1S/C18H15F3N4O3/c19-18(20,21)10-5-6-16-13(7-10)25(12-3-1-2-4-15(12)28-16)14-9-27-8-11(17(14)26)23-24-22/h1-7,11,14,17,26H,8-9H2/t11?,14-,17-/m0/s1
InChIKeyNYHHAWQEZUKKMA-ULQHUPADSA-N
MW392.34 g/mol
LogP4.39
Rot. Bonds2

About (4R,5S)-3-azido-5-[2-(trifluoromethyl)phenoxazin-10-yl]oxan-4-ol

(4R,5S)-3-azido-5-[2-(trifluoromethyl)phenoxazin-10-yl]oxan-4-ol (PubChem CID 126694136) has the molecular formula C18H15F3N4O3 and a molecular weight of 392.34 g/mol. Its IUPAC name is (4R,5S)-3-azido-5-[2-(trifluoromethyl)phenoxazin-10-yl]oxan-4-ol.

Molecular Properties

Compound Name(4R,5S)-3-azido-5-[2-(trifluoromethyl)phenoxazin-10-yl]oxan-4-ol
PubChem CID126694136
Molecular FormulaC18H15F3N4O3
Molecular Weight392.34 g/mol
Exact Mass392.11
IUPAC Name(4R,5S)-3-azido-5-[2-(trifluoromethyl)phenoxazin-10-yl]oxan-4-ol
SMILES[N-]=[N+]=NC1COC[C@H](N2c3ccccc3Oc3ccc(C(F)(F)F)cc32)[C@H]1O
InChIInChI=1S/C18H15F3N4O3/c19-18(20,21)10-5-6-16-13(7-10)25(12-3-1-2-4-15(12)28-16)14-9-27-8-11(17(14)26)23-24-22/h1-7,11,14,17,26H,8-9H2/t11?,14-,17-/m0/s1
InChIKeyNYHHAWQEZUKKMA-ULQHUPADSA-N
XLogP4.39
TPSA90.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.34
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-3-azido-5-[2-(trifluoromethyl)phenoxazin-10-yl]oxan-4-ol?
The IUPAC name of (4R,5S)-3-azido-5-[2-(trifluoromethyl)phenoxazin-10-yl]oxan-4-ol (CID 126694136) is (4R,5S)-3-azido-5-[2-(trifluoromethyl)phenoxazin-10-yl]oxan-4-ol.
What is the SMILES notation for (4R,5S)-3-azido-5-[2-(trifluoromethyl)phenoxazin-10-yl]oxan-4-ol?
The canonical SMILES for (4R,5S)-3-azido-5-[2-(trifluoromethyl)phenoxazin-10-yl]oxan-4-ol is [N-]=[N+]=NC1COC[C@H](N2c3ccccc3Oc3ccc(C(F)(F)F)cc32)[C@H]1O.
What is the InChIKey of (4R,5S)-3-azido-5-[2-(trifluoromethyl)phenoxazin-10-yl]oxan-4-ol?
The InChIKey is NYHHAWQEZUKKMA-ULQHUPADSA-N. The full InChI is InChI=1S/C18H15F3N4O3/c19-18(20,21)10-5-6-16-13(7-10)25(12-3-1-2-4-15(12)28-16)14-9-27-8-11(17(14)26)23-24-22/h1-7,11,14,17,26H,8-9H2/t11?,14-,17-/m0/s1.
What are the key properties of (4R,5S)-3-azido-5-[2-(trifluoromethyl)phenoxazin-10-yl]oxan-4-ol?
(4R,5S)-3-azido-5-[2-(trifluoromethyl)phenoxazin-10-yl]oxan-4-ol has a molecular weight of 392.34 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-3-azido-5-[2-(trifluoromethyl)phenoxazin-10-yl]oxan-4-ol is sourced from PubChem (CID 126694136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).