N-(5,6-difluoro-1,3-benzoxazol-2-yl)-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide

C16H12F2N6O4 — CID 67500640

IUPACN-(5,6-difluoro-1,3-benzoxazol-2-yl)-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide
SMILESCn1c(=O)c2c(cnn2CC(=O)Nc2nc3cc(F)c(F)cc3o2)n(C)c1=O
InChIInChI=1S/C16H12F2N6O4/c1-22-10-5-19-24(13(10)14(26)23(2)16(22)27)6-12(25)21-15-20-9-3-7(17)8(18)4-11(9)28-15/h3-5H,6H2,1-2H3,(H,20,21,25)
InChIKeyVXQGPYRJGGPLAD-UHFFFAOYSA-N
MW390.31 g/mol
LogP0.49
Rot. Bonds3

About N-(5,6-difluoro-1,3-benzoxazol-2-yl)-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide

N-(5,6-difluoro-1,3-benzoxazol-2-yl)-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide (PubChem CID 67500640) has the molecular formula C16H12F2N6O4 and a molecular weight of 390.31 g/mol. Its IUPAC name is N-(5,6-difluoro-1,3-benzoxazol-2-yl)-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide.

Molecular Properties

Compound NameN-(5,6-difluoro-1,3-benzoxazol-2-yl)-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide
PubChem CID67500640
Molecular FormulaC16H12F2N6O4
Molecular Weight390.31 g/mol
Exact Mass390.09
IUPAC NameN-(5,6-difluoro-1,3-benzoxazol-2-yl)-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide
SMILESCn1c(=O)c2c(cnn2CC(=O)Nc2nc3cc(F)c(F)cc3o2)n(C)c1=O
InChIInChI=1S/C16H12F2N6O4/c1-22-10-5-19-24(13(10)14(26)23(2)16(22)27)6-12(25)21-15-20-9-3-7(17)8(18)4-11(9)28-15/h3-5H,6H2,1-2H3,(H,20,21,25)
InChIKeyVXQGPYRJGGPLAD-UHFFFAOYSA-N
XLogP0.49
TPSA116.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.31
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(5,6-difluoro-1,3-benzoxazol-2-yl)-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide?
The IUPAC name of N-(5,6-difluoro-1,3-benzoxazol-2-yl)-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide (CID 67500640) is N-(5,6-difluoro-1,3-benzoxazol-2-yl)-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide.
What is the SMILES notation for N-(5,6-difluoro-1,3-benzoxazol-2-yl)-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide?
The canonical SMILES for N-(5,6-difluoro-1,3-benzoxazol-2-yl)-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide is Cn1c(=O)c2c(cnn2CC(=O)Nc2nc3cc(F)c(F)cc3o2)n(C)c1=O.
What is the InChIKey of N-(5,6-difluoro-1,3-benzoxazol-2-yl)-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide?
The InChIKey is VXQGPYRJGGPLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N6O4/c1-22-10-5-19-24(13(10)14(26)23(2)16(22)27)6-12(25)21-15-20-9-3-7(17)8(18)4-11(9)28-15/h3-5H,6H2,1-2H3,(H,20,21,25).
What are the key properties of N-(5,6-difluoro-1,3-benzoxazol-2-yl)-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide?
N-(5,6-difluoro-1,3-benzoxazol-2-yl)-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide has a molecular weight of 390.31 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-difluoro-1,3-benzoxazol-2-yl)-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide is sourced from PubChem (CID 67500640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).