1-[(4R)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-2-(oxan-4-yl)ethanone

C18H28N4O2 — CID 124991729

IUPAC1-[(4R)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-2-(oxan-4-yl)ethanone
SMILESNc1cnc(C[C@@H]2CCCN(C(=O)CC3CCOCC3)CC2)cn1
InChIInChI=1S/C18H28N4O2/c19-17-13-20-16(12-21-17)10-14-2-1-6-22(7-3-14)18(23)11-15-4-8-24-9-5-15/h12-15H,1-11H2,(H2,19,21)/t14-/m1/s1
InChIKeyPLKQTONQRUYFDL-CQSZACIVSA-N
MW332.45 g/mol
LogP2.05
Rot. Bonds4

About 1-[(4R)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-2-(oxan-4-yl)ethanone

1-[(4R)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-2-(oxan-4-yl)ethanone (PubChem CID 124991729) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 1-[(4R)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-2-(oxan-4-yl)ethanone.

Molecular Properties

Compound Name1-[(4R)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-2-(oxan-4-yl)ethanone
PubChem CID124991729
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name1-[(4R)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-2-(oxan-4-yl)ethanone
SMILESNc1cnc(C[C@@H]2CCCN(C(=O)CC3CCOCC3)CC2)cn1
InChIInChI=1S/C18H28N4O2/c19-17-13-20-16(12-21-17)10-14-2-1-6-22(7-3-14)18(23)11-15-4-8-24-9-5-15/h12-15H,1-11H2,(H2,19,21)/t14-/m1/s1
InChIKeyPLKQTONQRUYFDL-CQSZACIVSA-N
XLogP2.05
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4S)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-3-morpholin-4-ylpropan-1-one
CID 124997503
1-[(4R)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 124966703
[(4S)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-(2-methyl-1,3-oxazol-4-yl)methanone
CID 124980606
[(4S)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 124961132
6-[[1-(2-cyclopentylacetyl)azepan-4-yl]methyl]pyrimidine-4-carboxamide
CID 110110378
1-[(4S)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propan-1-one
CID 124968323
[(4S)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-(1-ethyl-3-methylpyrazol-4-yl)methanone
CID 124948490
1-[(4S)-4-(1H-indazol-5-ylmethyl)azepan-1-yl]-2-(oxan-4-yl)ethanone
CID 125016324
1-[4-(aminomethyl)piperidin-1-yl]-2-(oxan-4-yl)ethanone
CID 175660425
(4S)-4-[(5-aminopyrazin-2-yl)methyl]-N,N-dimethylazepane-1-sulfonamide
CID 124961659
1-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
CID 125002793
1-[(4S)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
CID 125002794

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-2-(oxan-4-yl)ethanone?
The IUPAC name of 1-[(4R)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-2-(oxan-4-yl)ethanone (CID 124991729) is 1-[(4R)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-2-(oxan-4-yl)ethanone.
What is the SMILES notation for 1-[(4R)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-2-(oxan-4-yl)ethanone?
The canonical SMILES for 1-[(4R)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-2-(oxan-4-yl)ethanone is Nc1cnc(C[C@@H]2CCCN(C(=O)CC3CCOCC3)CC2)cn1.
What is the InChIKey of 1-[(4R)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-2-(oxan-4-yl)ethanone?
The InChIKey is PLKQTONQRUYFDL-CQSZACIVSA-N. The full InChI is InChI=1S/C18H28N4O2/c19-17-13-20-16(12-21-17)10-14-2-1-6-22(7-3-14)18(23)11-15-4-8-24-9-5-15/h12-15H,1-11H2,(H2,19,21)/t14-/m1/s1.
What are the key properties of 1-[(4R)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-2-(oxan-4-yl)ethanone?
1-[(4R)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-2-(oxan-4-yl)ethanone has a molecular weight of 332.45 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-2-(oxan-4-yl)ethanone is sourced from PubChem (CID 124991729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).