N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide

C21H17FN6O4 — CID 20869477

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESO=C(Cn1cnc2c(nnn2Cc2ccccc2F)c1=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H17FN6O4/c22-15-4-2-1-3-13(15)10-28-20-19(25-26-28)21(30)27(12-23-20)11-18(29)24-14-5-6-16-17(9-14)32-8-7-31-16/h1-6,9,12H,7-8,10-11H2,(H,24,29)
InChIKeyVUAIOKYIBFRYIM-UHFFFAOYSA-N
MW436.40 g/mol
LogP1.59
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide (PubChem CID 20869477) has the molecular formula C21H17FN6O4 and a molecular weight of 436.40 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
PubChem CID20869477
Molecular FormulaC21H17FN6O4
Molecular Weight436.40 g/mol
Exact Mass436.13
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESO=C(Cn1cnc2c(nnn2Cc2ccccc2F)c1=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H17FN6O4/c22-15-4-2-1-3-13(15)10-28-20-19(25-26-28)21(30)27(12-23-20)11-18(29)24-14-5-6-16-17(9-14)32-8-7-31-16/h1-6,9,12H,7-8,10-11H2,(H,24,29)
InChIKeyVUAIOKYIBFRYIM-UHFFFAOYSA-N
XLogP1.59
TPSA113.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.40
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide (CID 20869477) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide is O=C(Cn1cnc2c(nnn2Cc2ccccc2F)c1=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The InChIKey is VUAIOKYIBFRYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN6O4/c22-15-4-2-1-3-13(15)10-28-20-19(25-26-28)21(30)27(12-23-20)11-18(29)24-14-5-6-16-17(9-14)32-8-7-31-16/h1-6,9,12H,7-8,10-11H2,(H,24,29).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide has a molecular weight of 436.40 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide is sourced from PubChem (CID 20869477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).