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

C17H21FN6 — CID 135759111

IUPAC7-fluoro-2,3-dimethyl-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine
SMILESCc1c2c(nn1C)Nc1ccc(F)cc1N=C2N1CCN(C)CC1
InChIInChI=1S/C17H21FN6/c1-11-15-16(21-23(11)3)19-13-5-4-12(18)10-14(13)20-17(15)24-8-6-22(2)7-9-24/h4-5,10H,6-9H2,1-3H3,(H,19,21)
InChIKeyPHJXRGDWGHAIHA-UHFFFAOYSA-N
MW328.40 g/mol
LogP2.25
Rot. Bonds

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

7-fluoro-2,3-dimethyl-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine (PubChem CID 135759111) has the molecular formula C17H21FN6 and a molecular weight of 328.40 g/mol. Its IUPAC name is 7-fluoro-2,3-dimethyl-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine.

Molecular Properties

Compound Name7-fluoro-2,3-dimethyl-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine
PubChem CID135759111
Molecular FormulaC17H21FN6
Molecular Weight328.40 g/mol
Exact Mass328.18
IUPAC Name7-fluoro-2,3-dimethyl-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine
SMILESCc1c2c(nn1C)Nc1ccc(F)cc1N=C2N1CCN(C)CC1
InChIInChI=1S/C17H21FN6/c1-11-15-16(21-23(11)3)19-13-5-4-12(18)10-14(13)20-17(15)24-8-6-22(2)7-9-24/h4-5,10H,6-9H2,1-3H3,(H,19,21)
InChIKeyPHJXRGDWGHAIHA-UHFFFAOYSA-N
XLogP2.25
TPSA48.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2,3-dimethyl-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine?
The IUPAC name of 7-fluoro-2,3-dimethyl-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine (CID 135759111) is 7-fluoro-2,3-dimethyl-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine.
What is the SMILES notation for 7-fluoro-2,3-dimethyl-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine?
The canonical SMILES for 7-fluoro-2,3-dimethyl-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine is Cc1c2c(nn1C)Nc1ccc(F)cc1N=C2N1CCN(C)CC1.
What is the InChIKey of 7-fluoro-2,3-dimethyl-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine?
The InChIKey is PHJXRGDWGHAIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN6/c1-11-15-16(21-23(11)3)19-13-5-4-12(18)10-14(13)20-17(15)24-8-6-22(2)7-9-24/h4-5,10H,6-9H2,1-3H3,(H,19,21).
What are the key properties of 7-fluoro-2,3-dimethyl-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine?
7-fluoro-2,3-dimethyl-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine has a molecular weight of 328.40 g/mol, XLogP of 2.25, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2,3-dimethyl-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine is sourced from PubChem (CID 135759111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).