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

C12H17N3O3 — CID 23554579

IUPAC8-(methylamino)-6-(oxetan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(CC2COC2)CCc2ncoc21
InChIInChI=1S/C12H17N3O3/c1-13-10-11-9(14-7-18-11)2-3-15(12(10)16)4-8-5-17-6-8/h7-8,10,13H,2-6H2,1H3
InChIKeyBBRANPZVUSNHIV-UHFFFAOYSA-N
MW251.29 g/mol
LogP-0.03
Rot. Bonds3

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

8-(methylamino)-6-(oxetan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one (PubChem CID 23554579) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 8-(methylamino)-6-(oxetan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one.

Molecular Properties

Compound Name8-(methylamino)-6-(oxetan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
PubChem CID23554579
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name8-(methylamino)-6-(oxetan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(CC2COC2)CCc2ncoc21
InChIInChI=1S/C12H17N3O3/c1-13-10-11-9(14-7-18-11)2-3-15(12(10)16)4-8-5-17-6-8/h7-8,10,13H,2-6H2,1H3
InChIKeyBBRANPZVUSNHIV-UHFFFAOYSA-N
XLogP-0.03
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(methylamino)-6-(oxetan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The IUPAC name of 8-(methylamino)-6-(oxetan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one (CID 23554579) is 8-(methylamino)-6-(oxetan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one.
What is the SMILES notation for 8-(methylamino)-6-(oxetan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The canonical SMILES for 8-(methylamino)-6-(oxetan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one is CNC1C(=O)N(CC2COC2)CCc2ncoc21.
What is the InChIKey of 8-(methylamino)-6-(oxetan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The InChIKey is BBRANPZVUSNHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-13-10-11-9(14-7-18-11)2-3-15(12(10)16)4-8-5-17-6-8/h7-8,10,13H,2-6H2,1H3.
What are the key properties of 8-(methylamino)-6-(oxetan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
8-(methylamino)-6-(oxetan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one has a molecular weight of 251.29 g/mol, XLogP of -0.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(methylamino)-6-(oxetan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one is sourced from PubChem (CID 23554579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).