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

C20H15FN6O4 — CID 20869612

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESO=C(Cn1cnc2c(nnn2-c2ccc(F)cc2)c1=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H15FN6O4/c21-12-1-4-14(5-2-12)27-19-18(24-25-27)20(29)26(11-22-19)10-17(28)23-13-3-6-15-16(9-13)31-8-7-30-15/h1-6,9,11H,7-8,10H2,(H,23,28)
InChIKeyCFFBOGBBFJRVGS-UHFFFAOYSA-N
MW422.38 g/mol
LogP1.53
Rot. Bonds4

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

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide (PubChem CID 20869612) has the molecular formula C20H15FN6O4 and a molecular weight of 422.38 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
PubChem CID20869612
Molecular FormulaC20H15FN6O4
Molecular Weight422.38 g/mol
Exact Mass422.11
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESO=C(Cn1cnc2c(nnn2-c2ccc(F)cc2)c1=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H15FN6O4/c21-12-1-4-14(5-2-12)27-19-18(24-25-27)20(29)26(11-22-19)10-17(28)23-13-3-6-15-16(9-13)31-8-7-30-15/h1-6,9,11H,7-8,10H2,(H,23,28)
InChIKeyCFFBOGBBFJRVGS-UHFFFAOYSA-N
XLogP1.53
TPSA113.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.38
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(4-acetamidophenyl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 44826502
N-(1,3-benzodioxol-5-yl)-2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 16815746
N-(3-chlorophenyl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869598
N-(2,4-difluorophenyl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869601
N-(4-fluorophenyl)-2-[3-(3-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869684
N-cyclopentyl-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869615
2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3-fluorophenyl)acetamide
CID 7476478
N-cyclohexyl-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869616
N-(3-fluorophenyl)-2-[3-(3-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869683
2-[3-(4-methylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-phenylacetamide
CID 7159357
N-(1,3-benzodioxol-5-ylmethyl)-2-(7-oxo-3-phenyltriazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 7111154
2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-ethylphenyl)acetamide
CID 7476018

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide (CID 20869612) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(4-fluorophenyl)-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-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide is O=C(Cn1cnc2c(nnn2-c2ccc(F)cc2)c1=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The InChIKey is CFFBOGBBFJRVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN6O4/c21-12-1-4-14(5-2-12)27-19-18(24-25-27)20(29)26(11-22-19)10-17(28)23-13-3-6-15-16(9-13)31-8-7-30-15/h1-6,9,11H,7-8,10H2,(H,23,28).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide has a molecular weight of 422.38 g/mol, XLogP of 1.53, 4 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-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide is sourced from PubChem (CID 20869612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).