6-(methylamino)-4-(1,3-oxazol-2-ylmethyl)-1,4-oxazepan-5-one

C10H15N3O3 — CID 20590191

IUPAC6-(methylamino)-4-(1,3-oxazol-2-ylmethyl)-1,4-oxazepan-5-one
SMILESCNC1COCCN(Cc2ncco2)C1=O
InChIInChI=1S/C10H15N3O3/c1-11-8-7-15-5-3-13(10(8)14)6-9-12-2-4-16-9/h2,4,8,11H,3,5-7H2,1H3
InChIKeyISZWHWGDGISJOR-UHFFFAOYSA-N
MW225.25 g/mol
LogP-0.38
Rot. Bonds3

About 6-(methylamino)-4-(1,3-oxazol-2-ylmethyl)-1,4-oxazepan-5-one

6-(methylamino)-4-(1,3-oxazol-2-ylmethyl)-1,4-oxazepan-5-one (PubChem CID 20590191) has the molecular formula C10H15N3O3 and a molecular weight of 225.25 g/mol. Its IUPAC name is 6-(methylamino)-4-(1,3-oxazol-2-ylmethyl)-1,4-oxazepan-5-one.

Molecular Properties

Compound Name6-(methylamino)-4-(1,3-oxazol-2-ylmethyl)-1,4-oxazepan-5-one
PubChem CID20590191
Molecular FormulaC10H15N3O3
Molecular Weight225.25 g/mol
Exact Mass225.11
IUPAC Name6-(methylamino)-4-(1,3-oxazol-2-ylmethyl)-1,4-oxazepan-5-one
SMILESCNC1COCCN(Cc2ncco2)C1=O
InChIInChI=1S/C10H15N3O3/c1-11-8-7-15-5-3-13(10(8)14)6-9-12-2-4-16-9/h2,4,8,11H,3,5-7H2,1H3
InChIKeyISZWHWGDGISJOR-UHFFFAOYSA-N
XLogP-0.38
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(methylamino)-4-(1,3-oxazol-2-ylmethyl)-1,4-oxazepan-5-one?
The IUPAC name of 6-(methylamino)-4-(1,3-oxazol-2-ylmethyl)-1,4-oxazepan-5-one (CID 20590191) is 6-(methylamino)-4-(1,3-oxazol-2-ylmethyl)-1,4-oxazepan-5-one.
What is the SMILES notation for 6-(methylamino)-4-(1,3-oxazol-2-ylmethyl)-1,4-oxazepan-5-one?
The canonical SMILES for 6-(methylamino)-4-(1,3-oxazol-2-ylmethyl)-1,4-oxazepan-5-one is CNC1COCCN(Cc2ncco2)C1=O.
What is the InChIKey of 6-(methylamino)-4-(1,3-oxazol-2-ylmethyl)-1,4-oxazepan-5-one?
The InChIKey is ISZWHWGDGISJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3/c1-11-8-7-15-5-3-13(10(8)14)6-9-12-2-4-16-9/h2,4,8,11H,3,5-7H2,1H3.
What are the key properties of 6-(methylamino)-4-(1,3-oxazol-2-ylmethyl)-1,4-oxazepan-5-one?
6-(methylamino)-4-(1,3-oxazol-2-ylmethyl)-1,4-oxazepan-5-one has a molecular weight of 225.25 g/mol, XLogP of -0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methylamino)-4-(1,3-oxazol-2-ylmethyl)-1,4-oxazepan-5-one is sourced from PubChem (CID 20590191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).