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

C12H14N4O3 — CID 23555058

IUPAC8-(methylamino)-6-(2-methyl-1,3-oxazol-4-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(c2coc(C)n2)CCc2ncoc21
InChIInChI=1S/C12H14N4O3/c1-7-15-9(5-18-7)16-4-3-8-11(19-6-14-8)10(13-2)12(16)17/h5-6,10,13H,3-4H2,1-2H3
InChIKeyMDRTYDIPUDABLO-UHFFFAOYSA-N
MW262.27 g/mol
LogP0.82
Rot. Bonds2

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

8-(methylamino)-6-(2-methyl-1,3-oxazol-4-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one (PubChem CID 23555058) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 8-(methylamino)-6-(2-methyl-1,3-oxazol-4-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one.

Molecular Properties

Compound Name8-(methylamino)-6-(2-methyl-1,3-oxazol-4-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
PubChem CID23555058
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name8-(methylamino)-6-(2-methyl-1,3-oxazol-4-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(c2coc(C)n2)CCc2ncoc21
InChIInChI=1S/C12H14N4O3/c1-7-15-9(5-18-7)16-4-3-8-11(19-6-14-8)10(13-2)12(16)17/h5-6,10,13H,3-4H2,1-2H3
InChIKeyMDRTYDIPUDABLO-UHFFFAOYSA-N
XLogP0.82
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(1,2,4-oxadiazol-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23554471
8-(methylamino)-6-(1,2,4-thiadiazol-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23554475
8-(methylamino)-6-(1,3,5-triazin-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23554487
8-(methylamino)-6-(1H-pyrrol-2-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23554491
8-(methylamino)-6-(1,3-oxazol-2-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23554551
8-(methylamino)-6-(1,3-oxazol-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23554555
8-(methylamino)-6-(1,3-oxazol-4-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23554559
8-(methylamino)-6-(1,3-oxazol-4-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23554563
8-(methylamino)-6-(1,3-oxazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23554567
8-(methylamino)-6-pyrazin-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23554591
8-(methylamino)-6-pyrimidin-4-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23554607

Frequently Asked Questions

What is the IUPAC name of 8-(methylamino)-6-(2-methyl-1,3-oxazol-4-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The IUPAC name of 8-(methylamino)-6-(2-methyl-1,3-oxazol-4-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one (CID 23555058) is 8-(methylamino)-6-(2-methyl-1,3-oxazol-4-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one.
What is the SMILES notation for 8-(methylamino)-6-(2-methyl-1,3-oxazol-4-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The canonical SMILES for 8-(methylamino)-6-(2-methyl-1,3-oxazol-4-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one is CNC1C(=O)N(c2coc(C)n2)CCc2ncoc21.
What is the InChIKey of 8-(methylamino)-6-(2-methyl-1,3-oxazol-4-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The InChIKey is MDRTYDIPUDABLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-7-15-9(5-18-7)16-4-3-8-11(19-6-14-8)10(13-2)12(16)17/h5-6,10,13H,3-4H2,1-2H3.
What are the key properties of 8-(methylamino)-6-(2-methyl-1,3-oxazol-4-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
8-(methylamino)-6-(2-methyl-1,3-oxazol-4-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one has a molecular weight of 262.27 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(methylamino)-6-(2-methyl-1,3-oxazol-4-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one is sourced from PubChem (CID 23555058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).