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

C13H19N3O2 — CID 22985014

IUPAC6-(cyclobutylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(CC2CCC2)CCc2ncoc21
InChIInChI=1S/C13H19N3O2/c1-14-11-12-10(15-8-18-12)5-6-16(13(11)17)7-9-3-2-4-9/h8-9,11,14H,2-7H2,1H3
InChIKeyZUBFLFIKZHQNGN-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.12
Rot. Bonds3

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

6-(cyclobutylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one (PubChem CID 22985014) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 6-(cyclobutylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one.

Molecular Properties

Compound Name6-(cyclobutylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
PubChem CID22985014
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name6-(cyclobutylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(CC2CCC2)CCc2ncoc21
InChIInChI=1S/C13H19N3O2/c1-14-11-12-10(15-8-18-12)5-6-16(13(11)17)7-9-3-2-4-9/h8-9,11,14H,2-7H2,1H3
InChIKeyZUBFLFIKZHQNGN-UHFFFAOYSA-N
XLogP1.12
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-(cyclobutylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one with MolForge

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Related Compounds

8-(methylamino)-6-[[methyl(propyl)amino]methyl]-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 20590186
8-(methylamino)-6-propyl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 20590198
6-[2-(dimethylamino)ethyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 22984977
8-(methylamino)-6-(thiepan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23516868
6-(1,2-dihydropyridazin-3-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23516872
8-(Methylamino)-4,5,6,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23554467
8-(methylamino)-6-(1,3,4-oxadiazol-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23554479
6-(1-bicyclo[2.2.1]heptanyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23554535
6-(2-bicyclo[2.2.1]heptanyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23554539
6-(2-bicyclo[2.2.1]heptanylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23554543
6-(3-bicyclo[4.1.0]heptanyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23554547
8-(methylamino)-6-(1,3-oxazol-4-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23554563

Frequently Asked Questions

What is the IUPAC name of 6-(cyclobutylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The IUPAC name of 6-(cyclobutylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one (CID 22985014) is 6-(cyclobutylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one.
What is the SMILES notation for 6-(cyclobutylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The canonical SMILES for 6-(cyclobutylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one is CNC1C(=O)N(CC2CCC2)CCc2ncoc21.
What is the InChIKey of 6-(cyclobutylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The InChIKey is ZUBFLFIKZHQNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-14-11-12-10(15-8-18-12)5-6-16(13(11)17)7-9-3-2-4-9/h8-9,11,14H,2-7H2,1H3.
What are the key properties of 6-(cyclobutylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
6-(cyclobutylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one has a molecular weight of 249.31 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclobutylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one is sourced from PubChem (CID 22985014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).