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

C16H19FN6O — CID 135759113

IUPAC7-fluoro-2-methyl-4-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine
SMILESCn1cc2c(n1)Nc1ccc(F)cc1N=C2N1CC[N+](C)([O-])CC1
InChIInChI=1S/C16H19FN6O/c1-21-10-12-15(20-21)18-13-4-3-11(17)9-14(13)19-16(12)22-5-7-23(2,24)8-6-22/h3-4,9-10H,5-8H2,1-2H3,(H,18,20)
InChIKeyODDAGPPBKZRYEU-UHFFFAOYSA-N
MW330.37 g/mol
LogP1.95
Rot. Bonds

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

7-fluoro-2-methyl-4-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine (PubChem CID 135759113) has the molecular formula C16H19FN6O and a molecular weight of 330.37 g/mol. Its IUPAC name is 7-fluoro-2-methyl-4-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine.

Molecular Properties

Compound Name7-fluoro-2-methyl-4-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine
PubChem CID135759113
Molecular FormulaC16H19FN6O
Molecular Weight330.37 g/mol
Exact Mass330.16
IUPAC Name7-fluoro-2-methyl-4-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine
SMILESCn1cc2c(n1)Nc1ccc(F)cc1N=C2N1CC[N+](C)([O-])CC1
InChIInChI=1S/C16H19FN6O/c1-21-10-12-15(20-21)18-13-4-3-11(17)9-14(13)19-16(12)22-5-7-23(2,24)8-6-22/h3-4,9-10H,5-8H2,1-2H3,(H,18,20)
InChIKeyODDAGPPBKZRYEU-UHFFFAOYSA-N
XLogP1.95
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-methyl-4-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine?
The IUPAC name of 7-fluoro-2-methyl-4-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine (CID 135759113) is 7-fluoro-2-methyl-4-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine.
What is the SMILES notation for 7-fluoro-2-methyl-4-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine?
The canonical SMILES for 7-fluoro-2-methyl-4-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine is Cn1cc2c(n1)Nc1ccc(F)cc1N=C2N1CC[N+](C)([O-])CC1.
What is the InChIKey of 7-fluoro-2-methyl-4-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine?
The InChIKey is ODDAGPPBKZRYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN6O/c1-21-10-12-15(20-21)18-13-4-3-11(17)9-14(13)19-16(12)22-5-7-23(2,24)8-6-22/h3-4,9-10H,5-8H2,1-2H3,(H,18,20).
What are the key properties of 7-fluoro-2-methyl-4-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine?
7-fluoro-2-methyl-4-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine has a molecular weight of 330.37 g/mol, XLogP of 1.95, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-methyl-4-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine is sourced from PubChem (CID 135759113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).