4-(4-benzylpiperazin-1-yl)-7-fluoro-2-methyl-10H-pyrazolo[3,4-b][1,5]benzodiazepine

C22H23FN6 — CID 135759092

IUPAC4-(4-benzylpiperazin-1-yl)-7-fluoro-2-methyl-10H-pyrazolo[3,4-b][1,5]benzodiazepine
SMILESCn1cc2c(n1)Nc1ccc(F)cc1N=C2N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H23FN6/c1-27-15-18-21(26-27)24-19-8-7-17(23)13-20(19)25-22(18)29-11-9-28(10-12-29)14-16-5-3-2-4-6-16/h2-8,13,15H,9-12,14H2,1H3,(H,24,26)
InChIKeyUQXLCQQSDUCPFW-UHFFFAOYSA-N
MW390.47 g/mol
LogP3.51
Rot. Bonds2

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

4-(4-benzylpiperazin-1-yl)-7-fluoro-2-methyl-10H-pyrazolo[3,4-b][1,5]benzodiazepine (PubChem CID 135759092) has the molecular formula C22H23FN6 and a molecular weight of 390.47 g/mol. Its IUPAC name is 4-(4-benzylpiperazin-1-yl)-7-fluoro-2-methyl-10H-pyrazolo[3,4-b][1,5]benzodiazepine.

Molecular Properties

Compound Name4-(4-benzylpiperazin-1-yl)-7-fluoro-2-methyl-10H-pyrazolo[3,4-b][1,5]benzodiazepine
PubChem CID135759092
Molecular FormulaC22H23FN6
Molecular Weight390.47 g/mol
Exact Mass390.20
IUPAC Name4-(4-benzylpiperazin-1-yl)-7-fluoro-2-methyl-10H-pyrazolo[3,4-b][1,5]benzodiazepine
SMILESCn1cc2c(n1)Nc1ccc(F)cc1N=C2N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H23FN6/c1-27-15-18-21(26-27)24-19-8-7-17(23)13-20(19)25-22(18)29-11-9-28(10-12-29)14-16-5-3-2-4-6-16/h2-8,13,15H,9-12,14H2,1H3,(H,24,26)
InChIKeyUQXLCQQSDUCPFW-UHFFFAOYSA-N
XLogP3.51
TPSA48.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperazin-1-yl)-7-fluoro-2-methyl-10H-pyrazolo[3,4-b][1,5]benzodiazepine?
The IUPAC name of 4-(4-benzylpiperazin-1-yl)-7-fluoro-2-methyl-10H-pyrazolo[3,4-b][1,5]benzodiazepine (CID 135759092) is 4-(4-benzylpiperazin-1-yl)-7-fluoro-2-methyl-10H-pyrazolo[3,4-b][1,5]benzodiazepine.
What is the SMILES notation for 4-(4-benzylpiperazin-1-yl)-7-fluoro-2-methyl-10H-pyrazolo[3,4-b][1,5]benzodiazepine?
The canonical SMILES for 4-(4-benzylpiperazin-1-yl)-7-fluoro-2-methyl-10H-pyrazolo[3,4-b][1,5]benzodiazepine is Cn1cc2c(n1)Nc1ccc(F)cc1N=C2N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 4-(4-benzylpiperazin-1-yl)-7-fluoro-2-methyl-10H-pyrazolo[3,4-b][1,5]benzodiazepine?
The InChIKey is UQXLCQQSDUCPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6/c1-27-15-18-21(26-27)24-19-8-7-17(23)13-20(19)25-22(18)29-11-9-28(10-12-29)14-16-5-3-2-4-6-16/h2-8,13,15H,9-12,14H2,1H3,(H,24,26).
What are the key properties of 4-(4-benzylpiperazin-1-yl)-7-fluoro-2-methyl-10H-pyrazolo[3,4-b][1,5]benzodiazepine?
4-(4-benzylpiperazin-1-yl)-7-fluoro-2-methyl-10H-pyrazolo[3,4-b][1,5]benzodiazepine has a molecular weight of 390.47 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperazin-1-yl)-7-fluoro-2-methyl-10H-pyrazolo[3,4-b][1,5]benzodiazepine is sourced from PubChem (CID 135759092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).