(3R)-3-[(3,6-dimethylpyrazin-2-yl)amino]azepan-2-one

C12H18N4O — CID 26458748

IUPAC(3R)-3-[(3,6-dimethylpyrazin-2-yl)amino]azepan-2-one
SMILESCc1cnc(C)c(N[C@@H]2CCCCNC2=O)n1
InChIInChI=1S/C12H18N4O/c1-8-7-14-9(2)11(15-8)16-10-5-3-4-6-13-12(10)17/h7,10H,3-6H2,1-2H3,(H,13,17)(H,15,16)/t10-/m1/s1
InChIKeyMQMLLCBILDEUNT-SNVBAGLBSA-N
MW234.30 g/mol
LogP1.17
Rot. Bonds2

About (3R)-3-[(3,6-dimethylpyrazin-2-yl)amino]azepan-2-one

(3R)-3-[(3,6-dimethylpyrazin-2-yl)amino]azepan-2-one (PubChem CID 26458748) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is (3R)-3-[(3,6-dimethylpyrazin-2-yl)amino]azepan-2-one.

Molecular Properties

Compound Name(3R)-3-[(3,6-dimethylpyrazin-2-yl)amino]azepan-2-one
PubChem CID26458748
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC Name(3R)-3-[(3,6-dimethylpyrazin-2-yl)amino]azepan-2-one
SMILESCc1cnc(C)c(N[C@@H]2CCCCNC2=O)n1
InChIInChI=1S/C12H18N4O/c1-8-7-14-9(2)11(15-8)16-10-5-3-4-6-13-12(10)17/h7,10H,3-6H2,1-2H3,(H,13,17)(H,15,16)/t10-/m1/s1
InChIKeyMQMLLCBILDEUNT-SNVBAGLBSA-N
XLogP1.17
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(3,6-dimethylpyrazin-2-yl)amino]azepan-2-one?
The IUPAC name of (3R)-3-[(3,6-dimethylpyrazin-2-yl)amino]azepan-2-one (CID 26458748) is (3R)-3-[(3,6-dimethylpyrazin-2-yl)amino]azepan-2-one.
What is the SMILES notation for (3R)-3-[(3,6-dimethylpyrazin-2-yl)amino]azepan-2-one?
The canonical SMILES for (3R)-3-[(3,6-dimethylpyrazin-2-yl)amino]azepan-2-one is Cc1cnc(C)c(N[C@@H]2CCCCNC2=O)n1.
What is the InChIKey of (3R)-3-[(3,6-dimethylpyrazin-2-yl)amino]azepan-2-one?
The InChIKey is MQMLLCBILDEUNT-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H18N4O/c1-8-7-14-9(2)11(15-8)16-10-5-3-4-6-13-12(10)17/h7,10H,3-6H2,1-2H3,(H,13,17)(H,15,16)/t10-/m1/s1.
What are the key properties of (3R)-3-[(3,6-dimethylpyrazin-2-yl)amino]azepan-2-one?
(3R)-3-[(3,6-dimethylpyrazin-2-yl)amino]azepan-2-one has a molecular weight of 234.30 g/mol, XLogP of 1.17, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(3,6-dimethylpyrazin-2-yl)amino]azepan-2-one is sourced from PubChem (CID 26458748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).