8-(methylamino)-6-(oxiran-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one

C11H15N3O3 — CID 23554583

IUPAC8-(methylamino)-6-(oxiran-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(CC2CO2)CCc2ncoc21
InChIInChI=1S/C11H15N3O3/c1-12-9-10-8(13-6-17-10)2-3-14(11(9)15)4-7-5-16-7/h6-7,9,12H,2-5H2,1H3
InChIKeyRHJFTCDNCLVWAR-UHFFFAOYSA-N
MW237.26 g/mol
LogP-0.28
Rot. Bonds3

About 8-(methylamino)-6-(oxiran-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one

8-(methylamino)-6-(oxiran-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one (PubChem CID 23554583) has the molecular formula C11H15N3O3 and a molecular weight of 237.26 g/mol. Its IUPAC name is 8-(methylamino)-6-(oxiran-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one.

Molecular Properties

Compound Name8-(methylamino)-6-(oxiran-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
PubChem CID23554583
Molecular FormulaC11H15N3O3
Molecular Weight237.26 g/mol
Exact Mass237.11
IUPAC Name8-(methylamino)-6-(oxiran-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(CC2CO2)CCc2ncoc21
InChIInChI=1S/C11H15N3O3/c1-12-9-10-8(13-6-17-10)2-3-14(11(9)15)4-7-5-16-7/h6-7,9,12H,2-5H2,1H3
InChIKeyRHJFTCDNCLVWAR-UHFFFAOYSA-N
XLogP-0.28
TPSA70.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(methylamino)-6-(oxiran-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The IUPAC name of 8-(methylamino)-6-(oxiran-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one (CID 23554583) is 8-(methylamino)-6-(oxiran-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one.
What is the SMILES notation for 8-(methylamino)-6-(oxiran-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The canonical SMILES for 8-(methylamino)-6-(oxiran-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one is CNC1C(=O)N(CC2CO2)CCc2ncoc21.
What is the InChIKey of 8-(methylamino)-6-(oxiran-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The InChIKey is RHJFTCDNCLVWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3/c1-12-9-10-8(13-6-17-10)2-3-14(11(9)15)4-7-5-16-7/h6-7,9,12H,2-5H2,1H3.
What are the key properties of 8-(methylamino)-6-(oxiran-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
8-(methylamino)-6-(oxiran-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one has a molecular weight of 237.26 g/mol, XLogP of -0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(methylamino)-6-(oxiran-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one is sourced from PubChem (CID 23554583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).