(2S,4aR,6R,7R,8R,8aR)-8-[1-fluoroethyl-(methyldiazenyl)amino]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carbohydrazide

C17H24FN5O5 — CID 138516835

IUPAC(2S,4aR,6R,7R,8R,8aR)-8-[1-fluoroethyl-(methyldiazenyl)amino]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carbohydrazide
SMILESC/N=N/N(C(C)F)[C@@H]1[C@@H](O)[C@H](C(=O)NN)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]12
InChIInChI=1S/C17H24FN5O5/c1-9(18)23(22-20-2)12-13(24)15(16(25)21-19)27-11-8-26-17(28-14(11)12)10-6-4-3-5-7-10/h3-7,9,11-15,17,24H,8,19H2,1-2H3,(H,21,25)/b22-20+/t9?,11-,12-,13-,14+,15-,17+/m1/s1
InChIKeyNYGXTUSEVVQCBC-PQXOGZBESA-N
MW397.41 g/mol
LogP0.20
Rot. Bonds5

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

(2S,4aR,6R,7R,8R,8aR)-8-[1-fluoroethyl-(methyldiazenyl)amino]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carbohydrazide (PubChem CID 138516835) has the molecular formula C17H24FN5O5 and a molecular weight of 397.41 g/mol. Its IUPAC name is (2S,4aR,6R,7R,8R,8aR)-8-[1-fluoroethyl-(methyldiazenyl)amino]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carbohydrazide.

Molecular Properties

Compound Name(2S,4aR,6R,7R,8R,8aR)-8-[1-fluoroethyl-(methyldiazenyl)amino]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carbohydrazide
PubChem CID138516835
Molecular FormulaC17H24FN5O5
Molecular Weight397.41 g/mol
Exact Mass397.18
IUPAC Name(2S,4aR,6R,7R,8R,8aR)-8-[1-fluoroethyl-(methyldiazenyl)amino]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carbohydrazide
SMILESC/N=N/N(C(C)F)[C@@H]1[C@@H](O)[C@H](C(=O)NN)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]12
InChIInChI=1S/C17H24FN5O5/c1-9(18)23(22-20-2)12-13(24)15(16(25)21-19)27-11-8-26-17(28-14(11)12)10-6-4-3-5-7-10/h3-7,9,11-15,17,24H,8,19H2,1-2H3,(H,21,25)/b22-20+/t9?,11-,12-,13-,14+,15-,17+/m1/s1
InChIKeyNYGXTUSEVVQCBC-PQXOGZBESA-N
XLogP0.20
TPSA131.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4aR,6R,7R,8R,8aR)-8-[1-fluoroethyl-(methyldiazenyl)amino]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carbohydrazide?
The IUPAC name of (2S,4aR,6R,7R,8R,8aR)-8-[1-fluoroethyl-(methyldiazenyl)amino]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carbohydrazide (CID 138516835) is (2S,4aR,6R,7R,8R,8aR)-8-[1-fluoroethyl-(methyldiazenyl)amino]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carbohydrazide.
What is the SMILES notation for (2S,4aR,6R,7R,8R,8aR)-8-[1-fluoroethyl-(methyldiazenyl)amino]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carbohydrazide?
The canonical SMILES for (2S,4aR,6R,7R,8R,8aR)-8-[1-fluoroethyl-(methyldiazenyl)amino]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carbohydrazide is C/N=N/N(C(C)F)[C@@H]1[C@@H](O)[C@H](C(=O)NN)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]12.
What is the InChIKey of (2S,4aR,6R,7R,8R,8aR)-8-[1-fluoroethyl-(methyldiazenyl)amino]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carbohydrazide?
The InChIKey is NYGXTUSEVVQCBC-PQXOGZBESA-N. The full InChI is InChI=1S/C17H24FN5O5/c1-9(18)23(22-20-2)12-13(24)15(16(25)21-19)27-11-8-26-17(28-14(11)12)10-6-4-3-5-7-10/h3-7,9,11-15,17,24H,8,19H2,1-2H3,(H,21,25)/b22-20+/t9?,11-,12-,13-,14+,15-,17+/m1/s1.
What are the key properties of (2S,4aR,6R,7R,8R,8aR)-8-[1-fluoroethyl-(methyldiazenyl)amino]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carbohydrazide?
(2S,4aR,6R,7R,8R,8aR)-8-[1-fluoroethyl-(methyldiazenyl)amino]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carbohydrazide has a molecular weight of 397.41 g/mol, XLogP of 0.20, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,6R,7R,8R,8aR)-8-[1-fluoroethyl-(methyldiazenyl)amino]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carbohydrazide is sourced from PubChem (CID 138516835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).