2-(5-amino-2-pyridinyl)-1-(2-methyl-1,4-oxazepan-4-yl)ethanone

C13H19N3O2 — CID 107338725

IUPAC2-(5-amino-2-pyridinyl)-1-(2-methyl-1,4-oxazepan-4-yl)ethanone
SMILESCC1CN(C(=O)Cc2ccc(N)cn2)CCCO1
InChIInChI=1S/C13H19N3O2/c1-10-9-16(5-2-6-18-10)13(17)7-12-4-3-11(14)8-15-12/h3-4,8,10H,2,5-7,9,14H2,1H3
InChIKeyIEVJFPWIJQLDCD-UHFFFAOYSA-N
MW249.31 g/mol
LogP0.84
Rot. Bonds2

About 2-(5-amino-2-pyridinyl)-1-(2-methyl-1,4-oxazepan-4-yl)ethanone

2-(5-amino-2-pyridinyl)-1-(2-methyl-1,4-oxazepan-4-yl)ethanone (PubChem CID 107338725) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-(5-amino-2-pyridinyl)-1-(2-methyl-1,4-oxazepan-4-yl)ethanone.

Molecular Properties

Compound Name2-(5-amino-2-pyridinyl)-1-(2-methyl-1,4-oxazepan-4-yl)ethanone
PubChem CID107338725
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name2-(5-amino-2-pyridinyl)-1-(2-methyl-1,4-oxazepan-4-yl)ethanone
SMILESCC1CN(C(=O)Cc2ccc(N)cn2)CCCO1
InChIInChI=1S/C13H19N3O2/c1-10-9-16(5-2-6-18-10)13(17)7-12-4-3-11(14)8-15-12/h3-4,8,10H,2,5-7,9,14H2,1H3
InChIKeyIEVJFPWIJQLDCD-UHFFFAOYSA-N
XLogP0.84
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-amino-2-pyridinyl)-1-(4-methylazepan-1-yl)ethanone
CID 107338827
2-(5-amino-2-pyridinyl)-1-(3,3-dimethylpiperidin-1-yl)ethanone;hydrochloride
CID 120623771
2-(5-amino-2-pyridinyl)-1-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethanone
CID 107339559
2-(5-amino-2-pyridinyl)-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 107337486
2-(5-amino-2-pyridinyl)-1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethanone
CID 107339308
2-(5-amino-2-pyridinyl)-1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethanone;dihydrochloride
CID 120645633
2-(5-amino-2-pyridinyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 107339302
2-(5-amino-2-pyridinyl)-1-[4-(dimethylamino)piperidin-1-yl]ethanone;dihydrochloride
CID 120647975
1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-(5-amino-2-pyridinyl)ethanone
CID 107338538
3-(2-aminophenyl)-1-(2-methyl-1,4-oxazepan-4-yl)propan-1-one
CID 62969229
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2-methyl-1,4-oxazepan-4-yl)ethanone
CID 62968869
1-[2-(5-amino-2-pyridinyl)acetyl]piperidine-4-carboxamide
CID 107337428

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-2-pyridinyl)-1-(2-methyl-1,4-oxazepan-4-yl)ethanone?
The IUPAC name of 2-(5-amino-2-pyridinyl)-1-(2-methyl-1,4-oxazepan-4-yl)ethanone (CID 107338725) is 2-(5-amino-2-pyridinyl)-1-(2-methyl-1,4-oxazepan-4-yl)ethanone.
What is the SMILES notation for 2-(5-amino-2-pyridinyl)-1-(2-methyl-1,4-oxazepan-4-yl)ethanone?
The canonical SMILES for 2-(5-amino-2-pyridinyl)-1-(2-methyl-1,4-oxazepan-4-yl)ethanone is CC1CN(C(=O)Cc2ccc(N)cn2)CCCO1.
What is the InChIKey of 2-(5-amino-2-pyridinyl)-1-(2-methyl-1,4-oxazepan-4-yl)ethanone?
The InChIKey is IEVJFPWIJQLDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-10-9-16(5-2-6-18-10)13(17)7-12-4-3-11(14)8-15-12/h3-4,8,10H,2,5-7,9,14H2,1H3.
What are the key properties of 2-(5-amino-2-pyridinyl)-1-(2-methyl-1,4-oxazepan-4-yl)ethanone?
2-(5-amino-2-pyridinyl)-1-(2-methyl-1,4-oxazepan-4-yl)ethanone has a molecular weight of 249.31 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-2-pyridinyl)-1-(2-methyl-1,4-oxazepan-4-yl)ethanone is sourced from PubChem (CID 107338725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).