[(3aR,4R,6R,6aR)-4-(6-fluoroindazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate

C17H19FN2O5 — CID 176521852

IUPAC[(3aR,4R,6R,6aR)-4-(6-fluoroindazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2ncc3ccc(F)cc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C17H19FN2O5/c1-9(21)22-8-13-14-15(25-17(2,3)24-14)16(23-13)20-12-6-11(18)5-4-10(12)7-19-20/h4-7,13-16H,8H2,1-3H3/t13-,14-,15-,16-/m1/s1
InChIKeyWFDRZAQBSVMYQA-KLHDSHLOSA-N
MW350.35 g/mol
LogP2.16
Rot. Bonds3

About [(3aR,4R,6R,6aR)-4-(6-fluoroindazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate

[(3aR,4R,6R,6aR)-4-(6-fluoroindazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate (PubChem CID 176521852) has the molecular formula C17H19FN2O5 and a molecular weight of 350.35 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-4-(6-fluoroindazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate.

Molecular Properties

Compound Name[(3aR,4R,6R,6aR)-4-(6-fluoroindazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
PubChem CID176521852
Molecular FormulaC17H19FN2O5
Molecular Weight350.35 g/mol
Exact Mass350.13
IUPAC Name[(3aR,4R,6R,6aR)-4-(6-fluoroindazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2ncc3ccc(F)cc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C17H19FN2O5/c1-9(21)22-8-13-14-15(25-17(2,3)24-14)16(23-13)20-12-6-11(18)5-4-10(12)7-19-20/h4-7,13-16H,8H2,1-3H3/t13-,14-,15-,16-/m1/s1
InChIKeyWFDRZAQBSVMYQA-KLHDSHLOSA-N
XLogP2.16
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(3aR,4R,6R,6aR)-4-(6-fluoroindazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR)-4-(6-fluoroindazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate?
The IUPAC name of [(3aR,4R,6R,6aR)-4-(6-fluoroindazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate (CID 176521852) is [(3aR,4R,6R,6aR)-4-(6-fluoroindazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate.
What is the SMILES notation for [(3aR,4R,6R,6aR)-4-(6-fluoroindazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate?
The canonical SMILES for [(3aR,4R,6R,6aR)-4-(6-fluoroindazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2ncc3ccc(F)cc32)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of [(3aR,4R,6R,6aR)-4-(6-fluoroindazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate?
The InChIKey is WFDRZAQBSVMYQA-KLHDSHLOSA-N. The full InChI is InChI=1S/C17H19FN2O5/c1-9(21)22-8-13-14-15(25-17(2,3)24-14)16(23-13)20-12-6-11(18)5-4-10(12)7-19-20/h4-7,13-16H,8H2,1-3H3/t13-,14-,15-,16-/m1/s1.
What are the key properties of [(3aR,4R,6R,6aR)-4-(6-fluoroindazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate?
[(3aR,4R,6R,6aR)-4-(6-fluoroindazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate has a molecular weight of 350.35 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6R,6aR)-4-(6-fluoroindazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate is sourced from PubChem (CID 176521852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).