6-(methylamino)-4-pyridin-3-yl-1,4-oxazepan-5-one

C11H15N3O2 — CID 20590175

IUPAC6-(methylamino)-4-pyridin-3-yl-1,4-oxazepan-5-one
SMILESCNC1COCCN(c2cccnc2)C1=O
InChIInChI=1S/C11H15N3O2/c1-12-10-8-16-6-5-14(11(10)15)9-3-2-4-13-7-9/h2-4,7,10,12H,5-6,8H2,1H3
InChIKeyKGUCMGRDFWXXJH-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.03
Rot. Bonds2

About 6-(methylamino)-4-pyridin-3-yl-1,4-oxazepan-5-one

6-(methylamino)-4-pyridin-3-yl-1,4-oxazepan-5-one (PubChem CID 20590175) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is 6-(methylamino)-4-pyridin-3-yl-1,4-oxazepan-5-one.

Molecular Properties

Compound Name6-(methylamino)-4-pyridin-3-yl-1,4-oxazepan-5-one
PubChem CID20590175
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Name6-(methylamino)-4-pyridin-3-yl-1,4-oxazepan-5-one
SMILESCNC1COCCN(c2cccnc2)C1=O
InChIInChI=1S/C11H15N3O2/c1-12-10-8-16-6-5-14(11(10)15)9-3-2-4-13-7-9/h2-4,7,10,12H,5-6,8H2,1H3
InChIKeyKGUCMGRDFWXXJH-UHFFFAOYSA-N
XLogP0.03
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(methylamino)-4-pyridin-3-yl-1,4-oxazepan-5-one?
The IUPAC name of 6-(methylamino)-4-pyridin-3-yl-1,4-oxazepan-5-one (CID 20590175) is 6-(methylamino)-4-pyridin-3-yl-1,4-oxazepan-5-one.
What is the SMILES notation for 6-(methylamino)-4-pyridin-3-yl-1,4-oxazepan-5-one?
The canonical SMILES for 6-(methylamino)-4-pyridin-3-yl-1,4-oxazepan-5-one is CNC1COCCN(c2cccnc2)C1=O.
What is the InChIKey of 6-(methylamino)-4-pyridin-3-yl-1,4-oxazepan-5-one?
The InChIKey is KGUCMGRDFWXXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c1-12-10-8-16-6-5-14(11(10)15)9-3-2-4-13-7-9/h2-4,7,10,12H,5-6,8H2,1H3.
What are the key properties of 6-(methylamino)-4-pyridin-3-yl-1,4-oxazepan-5-one?
6-(methylamino)-4-pyridin-3-yl-1,4-oxazepan-5-one has a molecular weight of 221.26 g/mol, XLogP of 0.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methylamino)-4-pyridin-3-yl-1,4-oxazepan-5-one is sourced from PubChem (CID 20590175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).