7-fluoro-2-methyl-4-(4-methylpiperazin-1-yl)-10H-triazolo[4,5-b][1,5]benzodiazepine

C15H18FN7 — CID 135797569

IUPAC7-fluoro-2-methyl-4-(4-methylpiperazin-1-yl)-10H-triazolo[4,5-b][1,5]benzodiazepine
SMILESCN1CCN(C2=Nc3cc(F)ccc3Nc3nn(C)nc32)CC1
InChIInChI=1S/C15H18FN7/c1-21-5-7-23(8-6-21)15-13-14(20-22(2)19-13)17-11-4-3-10(16)9-12(11)18-15/h3-4,9H,5-8H2,1-2H3,(H,17,20)
InChIKeyPHMRBSUBYLCOFX-UHFFFAOYSA-N
MW315.36 g/mol
LogP1.34
Rot. Bonds

About 7-fluoro-2-methyl-4-(4-methylpiperazin-1-yl)-10H-triazolo[4,5-b][1,5]benzodiazepine

7-fluoro-2-methyl-4-(4-methylpiperazin-1-yl)-10H-triazolo[4,5-b][1,5]benzodiazepine (PubChem CID 135797569) has the molecular formula C15H18FN7 and a molecular weight of 315.36 g/mol. Its IUPAC name is 7-fluoro-2-methyl-4-(4-methylpiperazin-1-yl)-10H-triazolo[4,5-b][1,5]benzodiazepine.

Molecular Properties

Compound Name7-fluoro-2-methyl-4-(4-methylpiperazin-1-yl)-10H-triazolo[4,5-b][1,5]benzodiazepine
PubChem CID135797569
Molecular FormulaC15H18FN7
Molecular Weight315.36 g/mol
Exact Mass315.16
IUPAC Name7-fluoro-2-methyl-4-(4-methylpiperazin-1-yl)-10H-triazolo[4,5-b][1,5]benzodiazepine
SMILESCN1CCN(C2=Nc3cc(F)ccc3Nc3nn(C)nc32)CC1
InChIInChI=1S/C15H18FN7/c1-21-5-7-23(8-6-21)15-13-14(20-22(2)19-13)17-11-4-3-10(16)9-12(11)18-15/h3-4,9H,5-8H2,1-2H3,(H,17,20)
InChIKeyPHMRBSUBYLCOFX-UHFFFAOYSA-N
XLogP1.34
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-methyl-4-(4-methylpiperazin-1-yl)-10H-triazolo[4,5-b][1,5]benzodiazepine?
The IUPAC name of 7-fluoro-2-methyl-4-(4-methylpiperazin-1-yl)-10H-triazolo[4,5-b][1,5]benzodiazepine (CID 135797569) is 7-fluoro-2-methyl-4-(4-methylpiperazin-1-yl)-10H-triazolo[4,5-b][1,5]benzodiazepine.
What is the SMILES notation for 7-fluoro-2-methyl-4-(4-methylpiperazin-1-yl)-10H-triazolo[4,5-b][1,5]benzodiazepine?
The canonical SMILES for 7-fluoro-2-methyl-4-(4-methylpiperazin-1-yl)-10H-triazolo[4,5-b][1,5]benzodiazepine is CN1CCN(C2=Nc3cc(F)ccc3Nc3nn(C)nc32)CC1.
What is the InChIKey of 7-fluoro-2-methyl-4-(4-methylpiperazin-1-yl)-10H-triazolo[4,5-b][1,5]benzodiazepine?
The InChIKey is PHMRBSUBYLCOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN7/c1-21-5-7-23(8-6-21)15-13-14(20-22(2)19-13)17-11-4-3-10(16)9-12(11)18-15/h3-4,9H,5-8H2,1-2H3,(H,17,20).
What are the key properties of 7-fluoro-2-methyl-4-(4-methylpiperazin-1-yl)-10H-triazolo[4,5-b][1,5]benzodiazepine?
7-fluoro-2-methyl-4-(4-methylpiperazin-1-yl)-10H-triazolo[4,5-b][1,5]benzodiazepine has a molecular weight of 315.36 g/mol, XLogP of 1.34, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-methyl-4-(4-methylpiperazin-1-yl)-10H-triazolo[4,5-b][1,5]benzodiazepine is sourced from PubChem (CID 135797569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).