3-[(6-phenylpyrazin-2-yl)amino]azepan-2-one

C16H18N4O — CID 167842792

IUPAC3-[(6-phenylpyrazin-2-yl)amino]azepan-2-one
SMILESO=C1NCCCCC1Nc1cncc(-c2ccccc2)n1
InChIInChI=1S/C16H18N4O/c21-16-13(8-4-5-9-18-16)19-15-11-17-10-14(20-15)12-6-2-1-3-7-12/h1-3,6-7,10-11,13H,4-5,8-9H2,(H,18,21)(H,19,20)
InChIKeyJGUXYXQNNFAVMP-UHFFFAOYSA-N
MW282.35 g/mol
LogP2.22
Rot. Bonds3

About 3-[(6-phenylpyrazin-2-yl)amino]azepan-2-one

3-[(6-phenylpyrazin-2-yl)amino]azepan-2-one (PubChem CID 167842792) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 3-[(6-phenylpyrazin-2-yl)amino]azepan-2-one.

Molecular Properties

Compound Name3-[(6-phenylpyrazin-2-yl)amino]azepan-2-one
PubChem CID167842792
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name3-[(6-phenylpyrazin-2-yl)amino]azepan-2-one
SMILESO=C1NCCCCC1Nc1cncc(-c2ccccc2)n1
InChIInChI=1S/C16H18N4O/c21-16-13(8-4-5-9-18-16)19-15-11-17-10-14(20-15)12-6-2-1-3-7-12/h1-3,6-7,10-11,13H,4-5,8-9H2,(H,18,21)(H,19,20)
InChIKeyJGUXYXQNNFAVMP-UHFFFAOYSA-N
XLogP2.22
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-phenylpyrazin-2-yl)amino]azepan-2-one?
The IUPAC name of 3-[(6-phenylpyrazin-2-yl)amino]azepan-2-one (CID 167842792) is 3-[(6-phenylpyrazin-2-yl)amino]azepan-2-one.
What is the SMILES notation for 3-[(6-phenylpyrazin-2-yl)amino]azepan-2-one?
The canonical SMILES for 3-[(6-phenylpyrazin-2-yl)amino]azepan-2-one is O=C1NCCCCC1Nc1cncc(-c2ccccc2)n1.
What is the InChIKey of 3-[(6-phenylpyrazin-2-yl)amino]azepan-2-one?
The InChIKey is JGUXYXQNNFAVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c21-16-13(8-4-5-9-18-16)19-15-11-17-10-14(20-15)12-6-2-1-3-7-12/h1-3,6-7,10-11,13H,4-5,8-9H2,(H,18,21)(H,19,20).
What are the key properties of 3-[(6-phenylpyrazin-2-yl)amino]azepan-2-one?
3-[(6-phenylpyrazin-2-yl)amino]azepan-2-one has a molecular weight of 282.35 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-phenylpyrazin-2-yl)amino]azepan-2-one is sourced from PubChem (CID 167842792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).