8-[4-(2,3-difluorophenyl)-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-a]pyrazine

C16H16F2N6 — CID 125423751

IUPAC8-[4-(2,3-difluorophenyl)-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-a]pyrazine
SMILESFc1cccc(N2CCCN(c3nccn4cnnc34)CC2)c1F
InChIInChI=1S/C16H16F2N6/c17-12-3-1-4-13(14(12)18)22-6-2-7-23(10-9-22)15-16-21-20-11-24(16)8-5-19-15/h1,3-5,8,11H,2,6-7,9-10H2
InChIKeyAKAKUPFRKTWVAN-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.12
Rot. Bonds2

About 8-[4-(2,3-difluorophenyl)-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-a]pyrazine

8-[4-(2,3-difluorophenyl)-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 125423751) has the molecular formula C16H16F2N6 and a molecular weight of 330.34 g/mol. Its IUPAC name is 8-[4-(2,3-difluorophenyl)-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name8-[4-(2,3-difluorophenyl)-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID125423751
Molecular FormulaC16H16F2N6
Molecular Weight330.34 g/mol
Exact Mass330.14
IUPAC Name8-[4-(2,3-difluorophenyl)-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-a]pyrazine
SMILESFc1cccc(N2CCCN(c3nccn4cnnc34)CC2)c1F
InChIInChI=1S/C16H16F2N6/c17-12-3-1-4-13(14(12)18)22-6-2-7-23(10-9-22)15-16-21-20-11-24(16)8-5-19-15/h1,3-5,8,11H,2,6-7,9-10H2
InChIKeyAKAKUPFRKTWVAN-UHFFFAOYSA-N
XLogP2.12
TPSA49.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(2,3-difluorophenyl)-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 8-[4-(2,3-difluorophenyl)-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-a]pyrazine (CID 125423751) is 8-[4-(2,3-difluorophenyl)-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 8-[4-(2,3-difluorophenyl)-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 8-[4-(2,3-difluorophenyl)-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-a]pyrazine is Fc1cccc(N2CCCN(c3nccn4cnnc34)CC2)c1F.
What is the InChIKey of 8-[4-(2,3-difluorophenyl)-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is AKAKUPFRKTWVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N6/c17-12-3-1-4-13(14(12)18)22-6-2-7-23(10-9-22)15-16-21-20-11-24(16)8-5-19-15/h1,3-5,8,11H,2,6-7,9-10H2.
What are the key properties of 8-[4-(2,3-difluorophenyl)-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-a]pyrazine?
8-[4-(2,3-difluorophenyl)-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 330.34 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(2,3-difluorophenyl)-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 125423751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).