2-(3,6-dimethylpyrazin-2-yl)-1,3,4,5-tetrahydro-2-benzazepine

C16H19N3 — CID 133470623

IUPAC2-(3,6-dimethylpyrazin-2-yl)-1,3,4,5-tetrahydro-2-benzazepine
SMILESCc1cnc(C)c(N2CCCc3ccccc3C2)n1
InChIInChI=1S/C16H19N3/c1-12-10-17-13(2)16(18-12)19-9-5-8-14-6-3-4-7-15(14)11-19/h3-4,6-7,10H,5,8-9,11H2,1-2H3
InChIKeyUHKINLYIKILNQQ-UHFFFAOYSA-N
MW253.35 g/mol
LogP3.05
Rot. Bonds1

About 2-(3,6-dimethylpyrazin-2-yl)-1,3,4,5-tetrahydro-2-benzazepine

2-(3,6-dimethylpyrazin-2-yl)-1,3,4,5-tetrahydro-2-benzazepine (PubChem CID 133470623) has the molecular formula C16H19N3 and a molecular weight of 253.35 g/mol. Its IUPAC name is 2-(3,6-dimethylpyrazin-2-yl)-1,3,4,5-tetrahydro-2-benzazepine.

Molecular Properties

Compound Name2-(3,6-dimethylpyrazin-2-yl)-1,3,4,5-tetrahydro-2-benzazepine
PubChem CID133470623
Molecular FormulaC16H19N3
Molecular Weight253.35 g/mol
Exact Mass253.16
IUPAC Name2-(3,6-dimethylpyrazin-2-yl)-1,3,4,5-tetrahydro-2-benzazepine
SMILESCc1cnc(C)c(N2CCCc3ccccc3C2)n1
InChIInChI=1S/C16H19N3/c1-12-10-17-13(2)16(18-12)19-9-5-8-14-6-3-4-7-15(14)11-19/h3-4,6-7,10H,5,8-9,11H2,1-2H3
InChIKeyUHKINLYIKILNQQ-UHFFFAOYSA-N
XLogP3.05
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,6-dimethylpyrazin-2-yl)-1,3,4,5-tetrahydro-2-benzazepine?
The IUPAC name of 2-(3,6-dimethylpyrazin-2-yl)-1,3,4,5-tetrahydro-2-benzazepine (CID 133470623) is 2-(3,6-dimethylpyrazin-2-yl)-1,3,4,5-tetrahydro-2-benzazepine.
What is the SMILES notation for 2-(3,6-dimethylpyrazin-2-yl)-1,3,4,5-tetrahydro-2-benzazepine?
The canonical SMILES for 2-(3,6-dimethylpyrazin-2-yl)-1,3,4,5-tetrahydro-2-benzazepine is Cc1cnc(C)c(N2CCCc3ccccc3C2)n1.
What is the InChIKey of 2-(3,6-dimethylpyrazin-2-yl)-1,3,4,5-tetrahydro-2-benzazepine?
The InChIKey is UHKINLYIKILNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3/c1-12-10-17-13(2)16(18-12)19-9-5-8-14-6-3-4-7-15(14)11-19/h3-4,6-7,10H,5,8-9,11H2,1-2H3.
What are the key properties of 2-(3,6-dimethylpyrazin-2-yl)-1,3,4,5-tetrahydro-2-benzazepine?
2-(3,6-dimethylpyrazin-2-yl)-1,3,4,5-tetrahydro-2-benzazepine has a molecular weight of 253.35 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dimethylpyrazin-2-yl)-1,3,4,5-tetrahydro-2-benzazepine is sourced from PubChem (CID 133470623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).