6-fluoro-2-(propan-2-yloxymethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C23H26FN5O4 — CID 154991539

IUPAC6-fluoro-2-(propan-2-yloxymethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCC(C)OCC1COc2cc(F)c(C(=O)Nc3cccc(-c4nncn4C(C)C)n3)cc2O1
InChIInChI=1S/C23H26FN5O4/c1-13(2)29-12-25-28-22(29)18-6-5-7-21(26-18)27-23(30)16-8-20-19(9-17(16)24)32-11-15(33-20)10-31-14(3)4/h5-9,12-15H,10-11H2,1-4H3,(H,26,27,30)
InChIKeyKSNDNIWYFPIFEF-UHFFFAOYSA-N
MW455.49 g/mol
LogP3.88
Rot. Bonds7

About 6-fluoro-2-(propan-2-yloxymethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide

6-fluoro-2-(propan-2-yloxymethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 154991539) has the molecular formula C23H26FN5O4 and a molecular weight of 455.49 g/mol. Its IUPAC name is 6-fluoro-2-(propan-2-yloxymethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound Name6-fluoro-2-(propan-2-yloxymethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID154991539
Molecular FormulaC23H26FN5O4
Molecular Weight455.49 g/mol
Exact Mass455.20
IUPAC Name6-fluoro-2-(propan-2-yloxymethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCC(C)OCC1COc2cc(F)c(C(=O)Nc3cccc(-c4nncn4C(C)C)n3)cc2O1
InChIInChI=1S/C23H26FN5O4/c1-13(2)29-12-25-28-22(29)18-6-5-7-21(26-18)27-23(30)16-8-20-19(9-17(16)24)32-11-15(33-20)10-31-14(3)4/h5-9,12-15H,10-11H2,1-4H3,(H,26,27,30)
InChIKeyKSNDNIWYFPIFEF-UHFFFAOYSA-N
XLogP3.88
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-fluoro-2-(propan-2-yloxymethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-(propan-2-yloxymethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of 6-fluoro-2-(propan-2-yloxymethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 154991539) is 6-fluoro-2-(propan-2-yloxymethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for 6-fluoro-2-(propan-2-yloxymethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for 6-fluoro-2-(propan-2-yloxymethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide is CC(C)OCC1COc2cc(F)c(C(=O)Nc3cccc(-c4nncn4C(C)C)n3)cc2O1.
What is the InChIKey of 6-fluoro-2-(propan-2-yloxymethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is KSNDNIWYFPIFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O4/c1-13(2)29-12-25-28-22(29)18-6-5-7-21(26-18)27-23(30)16-8-20-19(9-17(16)24)32-11-15(33-20)10-31-14(3)4/h5-9,12-15H,10-11H2,1-4H3,(H,26,27,30).
What are the key properties of 6-fluoro-2-(propan-2-yloxymethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
6-fluoro-2-(propan-2-yloxymethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 455.49 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-(propan-2-yloxymethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 154991539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).