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

C18H23FN6 — CID 135759127

IUPAC7-fluoro-4-(4-methylpiperazin-1-yl)-2-propyl-10H-pyrazolo[3,4-b][1,5]benzodiazepine
SMILESCCCn1cc2c(n1)Nc1ccc(F)cc1N=C2N1CCN(C)CC1
InChIInChI=1S/C18H23FN6/c1-3-6-25-12-14-17(22-25)20-15-5-4-13(19)11-16(15)21-18(14)24-9-7-23(2)8-10-24/h4-5,11-12H,3,6-10H2,1-2H3,(H,20,22)
InChIKeyRQHXFSWHDAJVFR-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.81
Rot. Bonds2

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

7-fluoro-4-(4-methylpiperazin-1-yl)-2-propyl-10H-pyrazolo[3,4-b][1,5]benzodiazepine (PubChem CID 135759127) has the molecular formula C18H23FN6 and a molecular weight of 342.42 g/mol. Its IUPAC name is 7-fluoro-4-(4-methylpiperazin-1-yl)-2-propyl-10H-pyrazolo[3,4-b][1,5]benzodiazepine.

Molecular Properties

Compound Name7-fluoro-4-(4-methylpiperazin-1-yl)-2-propyl-10H-pyrazolo[3,4-b][1,5]benzodiazepine
PubChem CID135759127
Molecular FormulaC18H23FN6
Molecular Weight342.42 g/mol
Exact Mass342.20
IUPAC Name7-fluoro-4-(4-methylpiperazin-1-yl)-2-propyl-10H-pyrazolo[3,4-b][1,5]benzodiazepine
SMILESCCCn1cc2c(n1)Nc1ccc(F)cc1N=C2N1CCN(C)CC1
InChIInChI=1S/C18H23FN6/c1-3-6-25-12-14-17(22-25)20-15-5-4-13(19)11-16(15)21-18(14)24-9-7-23(2)8-10-24/h4-5,11-12H,3,6-10H2,1-2H3,(H,20,22)
InChIKeyRQHXFSWHDAJVFR-UHFFFAOYSA-N
XLogP2.81
TPSA48.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4-(4-methylpiperazin-1-yl)-2-propyl-10H-pyrazolo[3,4-b][1,5]benzodiazepine?
The IUPAC name of 7-fluoro-4-(4-methylpiperazin-1-yl)-2-propyl-10H-pyrazolo[3,4-b][1,5]benzodiazepine (CID 135759127) is 7-fluoro-4-(4-methylpiperazin-1-yl)-2-propyl-10H-pyrazolo[3,4-b][1,5]benzodiazepine.
What is the SMILES notation for 7-fluoro-4-(4-methylpiperazin-1-yl)-2-propyl-10H-pyrazolo[3,4-b][1,5]benzodiazepine?
The canonical SMILES for 7-fluoro-4-(4-methylpiperazin-1-yl)-2-propyl-10H-pyrazolo[3,4-b][1,5]benzodiazepine is CCCn1cc2c(n1)Nc1ccc(F)cc1N=C2N1CCN(C)CC1.
What is the InChIKey of 7-fluoro-4-(4-methylpiperazin-1-yl)-2-propyl-10H-pyrazolo[3,4-b][1,5]benzodiazepine?
The InChIKey is RQHXFSWHDAJVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN6/c1-3-6-25-12-14-17(22-25)20-15-5-4-13(19)11-16(15)21-18(14)24-9-7-23(2)8-10-24/h4-5,11-12H,3,6-10H2,1-2H3,(H,20,22).
What are the key properties of 7-fluoro-4-(4-methylpiperazin-1-yl)-2-propyl-10H-pyrazolo[3,4-b][1,5]benzodiazepine?
7-fluoro-4-(4-methylpiperazin-1-yl)-2-propyl-10H-pyrazolo[3,4-b][1,5]benzodiazepine has a molecular weight of 342.42 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-4-(4-methylpiperazin-1-yl)-2-propyl-10H-pyrazolo[3,4-b][1,5]benzodiazepine is sourced from PubChem (CID 135759127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).