(2S,4aR,7R,8R,8aR)-6-azido-8-[1-fluoroethyl-(methyldiazenyl)amino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol

C16H21FN6O4 — CID 138516781

IUPAC(2S,4aR,7R,8R,8aR)-6-azido-8-[1-fluoroethyl-(methyldiazenyl)amino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
SMILESC/N=N/N(C(C)F)[C@H]1[C@H]2O[C@@H](c3ccccc3)OC[C@H]2OC(N=[N+]=[N-])[C@@H]1O
InChIInChI=1S/C16H21FN6O4/c1-9(17)23(22-19-2)12-13(24)15(20-21-18)26-11-8-25-16(27-14(11)12)10-6-4-3-5-7-10/h3-7,9,11-16,24H,8H2,1-2H3/b22-19+/t9?,11-,12-,13-,14+,15?,16+/m1/s1
InChIKeyMUYGHLQPTPINGU-XDBQMFRZSA-N
MW380.38 g/mol
LogP2.48
Rot. Bonds5

About (2S,4aR,7R,8R,8aR)-6-azido-8-[1-fluoroethyl-(methyldiazenyl)amino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol

(2S,4aR,7R,8R,8aR)-6-azido-8-[1-fluoroethyl-(methyldiazenyl)amino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol (PubChem CID 138516781) has the molecular formula C16H21FN6O4 and a molecular weight of 380.38 g/mol. Its IUPAC name is (2S,4aR,7R,8R,8aR)-6-azido-8-[1-fluoroethyl-(methyldiazenyl)amino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol.

Molecular Properties

Compound Name(2S,4aR,7R,8R,8aR)-6-azido-8-[1-fluoroethyl-(methyldiazenyl)amino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
PubChem CID138516781
Molecular FormulaC16H21FN6O4
Molecular Weight380.38 g/mol
Exact Mass380.16
IUPAC Name(2S,4aR,7R,8R,8aR)-6-azido-8-[1-fluoroethyl-(methyldiazenyl)amino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
SMILESC/N=N/N(C(C)F)[C@H]1[C@H]2O[C@@H](c3ccccc3)OC[C@H]2OC(N=[N+]=[N-])[C@@H]1O
InChIInChI=1S/C16H21FN6O4/c1-9(17)23(22-19-2)12-13(24)15(20-21-18)26-11-8-25-16(27-14(11)12)10-6-4-3-5-7-10/h3-7,9,11-16,24H,8H2,1-2H3/b22-19+/t9?,11-,12-,13-,14+,15?,16+/m1/s1
InChIKeyMUYGHLQPTPINGU-XDBQMFRZSA-N
XLogP2.48
TPSA124.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S,4aR,7R,8R,8aR)-6-azido-8-[1-fluoroethyl-(methyldiazenyl)amino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4aR,7R,8R,8aR)-6-azido-8-[1-fluoroethyl-(methyldiazenyl)amino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?
The IUPAC name of (2S,4aR,7R,8R,8aR)-6-azido-8-[1-fluoroethyl-(methyldiazenyl)amino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol (CID 138516781) is (2S,4aR,7R,8R,8aR)-6-azido-8-[1-fluoroethyl-(methyldiazenyl)amino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol.
What is the SMILES notation for (2S,4aR,7R,8R,8aR)-6-azido-8-[1-fluoroethyl-(methyldiazenyl)amino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?
The canonical SMILES for (2S,4aR,7R,8R,8aR)-6-azido-8-[1-fluoroethyl-(methyldiazenyl)amino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol is C/N=N/N(C(C)F)[C@H]1[C@H]2O[C@@H](c3ccccc3)OC[C@H]2OC(N=[N+]=[N-])[C@@H]1O.
What is the InChIKey of (2S,4aR,7R,8R,8aR)-6-azido-8-[1-fluoroethyl-(methyldiazenyl)amino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?
The InChIKey is MUYGHLQPTPINGU-XDBQMFRZSA-N. The full InChI is InChI=1S/C16H21FN6O4/c1-9(17)23(22-19-2)12-13(24)15(20-21-18)26-11-8-25-16(27-14(11)12)10-6-4-3-5-7-10/h3-7,9,11-16,24H,8H2,1-2H3/b22-19+/t9?,11-,12-,13-,14+,15?,16+/m1/s1.
What are the key properties of (2S,4aR,7R,8R,8aR)-6-azido-8-[1-fluoroethyl-(methyldiazenyl)amino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?
(2S,4aR,7R,8R,8aR)-6-azido-8-[1-fluoroethyl-(methyldiazenyl)amino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol has a molecular weight of 380.38 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,7R,8R,8aR)-6-azido-8-[1-fluoroethyl-(methyldiazenyl)amino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol is sourced from PubChem (CID 138516781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).