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

C16H20FN7 — CID 135797568

IUPAC2-ethyl-7-fluoro-4-(4-methylpiperazin-1-yl)-10H-triazolo[4,5-b][1,5]benzodiazepine
SMILESCCn1nc2c(n1)C(N1CCN(C)CC1)=Nc1cc(F)ccc1N2
InChIInChI=1S/C16H20FN7/c1-3-24-20-14-15(21-24)18-12-5-4-11(17)10-13(12)19-16(14)23-8-6-22(2)7-9-23/h4-5,10H,3,6-9H2,1-2H3,(H,18,21)
InChIKeySSGPJTRCBJLTBR-UHFFFAOYSA-N
MW329.38 g/mol
LogP1.82
Rot. Bonds1

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

2-ethyl-7-fluoro-4-(4-methylpiperazin-1-yl)-10H-triazolo[4,5-b][1,5]benzodiazepine (PubChem CID 135797568) has the molecular formula C16H20FN7 and a molecular weight of 329.38 g/mol. Its IUPAC name is 2-ethyl-7-fluoro-4-(4-methylpiperazin-1-yl)-10H-triazolo[4,5-b][1,5]benzodiazepine.

Molecular Properties

Compound Name2-ethyl-7-fluoro-4-(4-methylpiperazin-1-yl)-10H-triazolo[4,5-b][1,5]benzodiazepine
PubChem CID135797568
Molecular FormulaC16H20FN7
Molecular Weight329.38 g/mol
Exact Mass329.18
IUPAC Name2-ethyl-7-fluoro-4-(4-methylpiperazin-1-yl)-10H-triazolo[4,5-b][1,5]benzodiazepine
SMILESCCn1nc2c(n1)C(N1CCN(C)CC1)=Nc1cc(F)ccc1N2
InChIInChI=1S/C16H20FN7/c1-3-24-20-14-15(21-24)18-12-5-4-11(17)10-13(12)19-16(14)23-8-6-22(2)7-9-23/h4-5,10H,3,6-9H2,1-2H3,(H,18,21)
InChIKeySSGPJTRCBJLTBR-UHFFFAOYSA-N
XLogP1.82
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-fluoro-4-(4-methylpiperazin-1-yl)-10H-triazolo[4,5-b][1,5]benzodiazepine?
The IUPAC name of 2-ethyl-7-fluoro-4-(4-methylpiperazin-1-yl)-10H-triazolo[4,5-b][1,5]benzodiazepine (CID 135797568) is 2-ethyl-7-fluoro-4-(4-methylpiperazin-1-yl)-10H-triazolo[4,5-b][1,5]benzodiazepine.
What is the SMILES notation for 2-ethyl-7-fluoro-4-(4-methylpiperazin-1-yl)-10H-triazolo[4,5-b][1,5]benzodiazepine?
The canonical SMILES for 2-ethyl-7-fluoro-4-(4-methylpiperazin-1-yl)-10H-triazolo[4,5-b][1,5]benzodiazepine is CCn1nc2c(n1)C(N1CCN(C)CC1)=Nc1cc(F)ccc1N2.
What is the InChIKey of 2-ethyl-7-fluoro-4-(4-methylpiperazin-1-yl)-10H-triazolo[4,5-b][1,5]benzodiazepine?
The InChIKey is SSGPJTRCBJLTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN7/c1-3-24-20-14-15(21-24)18-12-5-4-11(17)10-13(12)19-16(14)23-8-6-22(2)7-9-23/h4-5,10H,3,6-9H2,1-2H3,(H,18,21).
What are the key properties of 2-ethyl-7-fluoro-4-(4-methylpiperazin-1-yl)-10H-triazolo[4,5-b][1,5]benzodiazepine?
2-ethyl-7-fluoro-4-(4-methylpiperazin-1-yl)-10H-triazolo[4,5-b][1,5]benzodiazepine has a molecular weight of 329.38 g/mol, XLogP of 1.82, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-fluoro-4-(4-methylpiperazin-1-yl)-10H-triazolo[4,5-b][1,5]benzodiazepine is sourced from PubChem (CID 135797568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).