8-fluoro-2-methyl-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine

C16H19FN6 — CID 135759105

IUPAC8-fluoro-2-methyl-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine
SMILESCN1CCN(C2=Nc3ccc(F)cc3Nc3nn(C)cc32)CC1
InChIInChI=1S/C16H19FN6/c1-21-5-7-23(8-6-21)16-12-10-22(2)20-15(12)18-14-9-11(17)3-4-13(14)19-16/h3-4,9-10H,5-8H2,1-2H3,(H,18,20)
InChIKeySZLWYBMHEQYOCI-UHFFFAOYSA-N
MW314.37 g/mol
LogP1.94
Rot. Bonds

About 8-fluoro-2-methyl-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine

8-fluoro-2-methyl-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine (PubChem CID 135759105) has the molecular formula C16H19FN6 and a molecular weight of 314.37 g/mol. Its IUPAC name is 8-fluoro-2-methyl-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine.

Molecular Properties

Compound Name8-fluoro-2-methyl-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine
PubChem CID135759105
Molecular FormulaC16H19FN6
Molecular Weight314.37 g/mol
Exact Mass314.17
IUPAC Name8-fluoro-2-methyl-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine
SMILESCN1CCN(C2=Nc3ccc(F)cc3Nc3nn(C)cc32)CC1
InChIInChI=1S/C16H19FN6/c1-21-5-7-23(8-6-21)16-12-10-22(2)20-15(12)18-14-9-11(17)3-4-13(14)19-16/h3-4,9-10H,5-8H2,1-2H3,(H,18,20)
InChIKeySZLWYBMHEQYOCI-UHFFFAOYSA-N
XLogP1.94
TPSA48.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-2-methyl-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine?
The IUPAC name of 8-fluoro-2-methyl-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine (CID 135759105) is 8-fluoro-2-methyl-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine.
What is the SMILES notation for 8-fluoro-2-methyl-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine?
The canonical SMILES for 8-fluoro-2-methyl-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine is CN1CCN(C2=Nc3ccc(F)cc3Nc3nn(C)cc32)CC1.
What is the InChIKey of 8-fluoro-2-methyl-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine?
The InChIKey is SZLWYBMHEQYOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN6/c1-21-5-7-23(8-6-21)16-12-10-22(2)20-15(12)18-14-9-11(17)3-4-13(14)19-16/h3-4,9-10H,5-8H2,1-2H3,(H,18,20).
What are the key properties of 8-fluoro-2-methyl-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine?
8-fluoro-2-methyl-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine has a molecular weight of 314.37 g/mol, XLogP of 1.94, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-2-methyl-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine is sourced from PubChem (CID 135759105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).