(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-carboxamide

C17H23FN4O5 — CID 142552605

IUPAC(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-carboxamide
SMILESC/N=N/N(C(C)F)[C@@H]1[C@@H](O)[C@H](C(N)=O)O[C@@H]2COC(c3ccccc3)O[C@H]12
InChIInChI=1S/C17H23FN4O5/c1-9(18)22(21-20-2)12-13(23)15(16(19)24)26-11-8-25-17(27-14(11)12)10-6-4-3-5-7-10/h3-7,9,11-15,17,23H,8H2,1-2H3,(H2,19,24)/b21-20+/t9?,11-,12-,13-,14+,15-,17?/m1/s1
InChIKeyOPRKEZBFOAYHLY-UAIHRYESSA-N
MW382.39 g/mol
LogP0.70
Rot. Bonds5

About (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-carboxamide

(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-carboxamide (PubChem CID 142552605) has the molecular formula C17H23FN4O5 and a molecular weight of 382.39 g/mol. Its IUPAC name is (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-carboxamide.

Molecular Properties

Compound Name(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-carboxamide
PubChem CID142552605
Molecular FormulaC17H23FN4O5
Molecular Weight382.39 g/mol
Exact Mass382.17
IUPAC Name(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-carboxamide
SMILESC/N=N/N(C(C)F)[C@@H]1[C@@H](O)[C@H](C(N)=O)O[C@@H]2COC(c3ccccc3)O[C@H]12
InChIInChI=1S/C17H23FN4O5/c1-9(18)22(21-20-2)12-13(23)15(16(19)24)26-11-8-25-17(27-14(11)12)10-6-4-3-5-7-10/h3-7,9,11-15,17,23H,8H2,1-2H3,(H2,19,24)/b21-20+/t9?,11-,12-,13-,14+,15-,17?/m1/s1
InChIKeyOPRKEZBFOAYHLY-UAIHRYESSA-N
XLogP0.70
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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'}

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Frequently Asked Questions

What is the IUPAC name of (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-carboxamide?
The IUPAC name of (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-carboxamide (CID 142552605) is (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-carboxamide.
What is the SMILES notation for (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-carboxamide?
The canonical SMILES for (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-carboxamide is C/N=N/N(C(C)F)[C@@H]1[C@@H](O)[C@H](C(N)=O)O[C@@H]2COC(c3ccccc3)O[C@H]12.
What is the InChIKey of (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-carboxamide?
The InChIKey is OPRKEZBFOAYHLY-UAIHRYESSA-N. The full InChI is InChI=1S/C17H23FN4O5/c1-9(18)22(21-20-2)12-13(23)15(16(19)24)26-11-8-25-17(27-14(11)12)10-6-4-3-5-7-10/h3-7,9,11-15,17,23H,8H2,1-2H3,(H2,19,24)/b21-20+/t9?,11-,12-,13-,14+,15-,17?/m1/s1.
What are the key properties of (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-carboxamide?
(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-carboxamide has a molecular weight of 382.39 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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-carboxamide is sourced from PubChem (CID 142552605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).