7,8-difluoro-2-methyl-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine

C16H18F2N6 — CID 135759107

IUPAC7,8-difluoro-2-methyl-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine
SMILESCN1CCN(C2=Nc3cc(F)c(F)cc3Nc3nn(C)cc32)CC1
InChIInChI=1S/C16H18F2N6/c1-22-3-5-24(6-4-22)16-10-9-23(2)21-15(10)19-13-7-11(17)12(18)8-14(13)20-16/h7-9H,3-6H2,1-2H3,(H,19,21)
InChIKeyALXJJOOZCXXJCK-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.08
Rot. Bonds

About 7,8-difluoro-2-methyl-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine

7,8-difluoro-2-methyl-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine (PubChem CID 135759107) has the molecular formula C16H18F2N6 and a molecular weight of 332.36 g/mol. Its IUPAC name is 7,8-difluoro-2-methyl-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine.

Molecular Properties

Compound Name7,8-difluoro-2-methyl-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine
PubChem CID135759107
Molecular FormulaC16H18F2N6
Molecular Weight332.36 g/mol
Exact Mass332.16
IUPAC Name7,8-difluoro-2-methyl-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine
SMILESCN1CCN(C2=Nc3cc(F)c(F)cc3Nc3nn(C)cc32)CC1
InChIInChI=1S/C16H18F2N6/c1-22-3-5-24(6-4-22)16-10-9-23(2)21-15(10)19-13-7-11(17)12(18)8-14(13)20-16/h7-9H,3-6H2,1-2H3,(H,19,21)
InChIKeyALXJJOOZCXXJCK-UHFFFAOYSA-N
XLogP2.08
TPSA48.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7,8-difluoro-2-methyl-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine?
The IUPAC name of 7,8-difluoro-2-methyl-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine (CID 135759107) is 7,8-difluoro-2-methyl-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine.
What is the SMILES notation for 7,8-difluoro-2-methyl-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine?
The canonical SMILES for 7,8-difluoro-2-methyl-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine is CN1CCN(C2=Nc3cc(F)c(F)cc3Nc3nn(C)cc32)CC1.
What is the InChIKey of 7,8-difluoro-2-methyl-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine?
The InChIKey is ALXJJOOZCXXJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N6/c1-22-3-5-24(6-4-22)16-10-9-23(2)21-15(10)19-13-7-11(17)12(18)8-14(13)20-16/h7-9H,3-6H2,1-2H3,(H,19,21).
What are the key properties of 7,8-difluoro-2-methyl-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine?
7,8-difluoro-2-methyl-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine has a molecular weight of 332.36 g/mol, XLogP of 2.08, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-difluoro-2-methyl-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine is sourced from PubChem (CID 135759107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).