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

C8H11N3O2 — CID 23554467

IUPAC8-(methylamino)-4,5,6,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)NCCc2ncoc21
InChIInChI=1S/C8H11N3O2/c1-9-6-7-5(11-4-13-7)2-3-10-8(6)12/h4,6,9H,2-3H2,1H3,(H,10,12)
InChIKeyNIUYWFCEJDIFJQ-UHFFFAOYSA-N
MW181.19 g/mol
LogP-0.39
Rot. Bonds1

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

8-(methylamino)-4,5,6,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-7-one (PubChem CID 23554467) has the molecular formula C8H11N3O2 and a molecular weight of 181.19 g/mol. Its IUPAC name is 8-(methylamino)-4,5,6,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-7-one.

Molecular Properties

Compound Name8-(methylamino)-4,5,6,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-7-one
PubChem CID23554467
Molecular FormulaC8H11N3O2
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC Name8-(methylamino)-4,5,6,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)NCCc2ncoc21
InChIInChI=1S/C8H11N3O2/c1-9-6-7-5(11-4-13-7)2-3-10-8(6)12/h4,6,9H,2-3H2,1H3,(H,10,12)
InChIKeyNIUYWFCEJDIFJQ-UHFFFAOYSA-N
XLogP-0.39
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4,5,7,8-Tetrahydro-6 h-oxazolo-[5,4-d]-azepin
CID 57218212
2-Methyl-5,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepin-4-one
CID 10725722
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
6-(cyclobutylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 22985014
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)-6-(1,3,4-oxadiazol-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23554479
8-(methylamino)-6-(1,3,4-thiadiazol-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23554483
8-(methylamino)-6-(1,3,5-triazin-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23554487
6-(1-bicyclo[2.2.1]heptanyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23554535

Frequently Asked Questions

What is the IUPAC name of 8-(methylamino)-4,5,6,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-7-one?
The IUPAC name of 8-(methylamino)-4,5,6,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-7-one (CID 23554467) is 8-(methylamino)-4,5,6,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-7-one.
What is the SMILES notation for 8-(methylamino)-4,5,6,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-7-one?
The canonical SMILES for 8-(methylamino)-4,5,6,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-7-one is CNC1C(=O)NCCc2ncoc21.
What is the InChIKey of 8-(methylamino)-4,5,6,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-7-one?
The InChIKey is NIUYWFCEJDIFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2/c1-9-6-7-5(11-4-13-7)2-3-10-8(6)12/h4,6,9H,2-3H2,1H3,(H,10,12).
What are the key properties of 8-(methylamino)-4,5,6,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-7-one?
8-(methylamino)-4,5,6,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-7-one has a molecular weight of 181.19 g/mol, XLogP of -0.39, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(methylamino)-4,5,6,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-7-one is sourced from PubChem (CID 23554467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).