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

C11H13N5O3 — CID 23554471

IUPAC8-(methylamino)-6-(1,2,4-oxadiazol-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(Cc2ncon2)CCc2ncoc21
InChIInChI=1S/C11H13N5O3/c1-12-9-10-7(13-5-18-10)2-3-16(11(9)17)4-8-14-6-19-15-8/h5-6,9,12H,2-4H2,1H3
InChIKeyNWCINWFDFKSVTQ-UHFFFAOYSA-N
MW263.26 g/mol
LogP-0.10
Rot. Bonds3

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

8-(methylamino)-6-(1,2,4-oxadiazol-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one (PubChem CID 23554471) has the molecular formula C11H13N5O3 and a molecular weight of 263.26 g/mol. Its IUPAC name is 8-(methylamino)-6-(1,2,4-oxadiazol-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one.

Molecular Properties

Compound Name8-(methylamino)-6-(1,2,4-oxadiazol-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
PubChem CID23554471
Molecular FormulaC11H13N5O3
Molecular Weight263.26 g/mol
Exact Mass263.10
IUPAC Name8-(methylamino)-6-(1,2,4-oxadiazol-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(Cc2ncon2)CCc2ncoc21
InChIInChI=1S/C11H13N5O3/c1-12-9-10-7(13-5-18-10)2-3-16(11(9)17)4-8-14-6-19-15-8/h5-6,9,12H,2-4H2,1H3
InChIKeyNWCINWFDFKSVTQ-UHFFFAOYSA-N
XLogP-0.10
TPSA97.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
6-[2-(dimethylamino)ethyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 22984977
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-(1,3,4-oxadiazol-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23554479
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-(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-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
6-(1H-imidazol-2-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23554765
6-(1H-imidazol-5-yl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23554769
6-[[2-(dimethylamino)ethyl-methylamino]methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23554773

Frequently Asked Questions

What is the IUPAC name of 8-(methylamino)-6-(1,2,4-oxadiazol-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The IUPAC name of 8-(methylamino)-6-(1,2,4-oxadiazol-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one (CID 23554471) is 8-(methylamino)-6-(1,2,4-oxadiazol-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one.
What is the SMILES notation for 8-(methylamino)-6-(1,2,4-oxadiazol-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The canonical SMILES for 8-(methylamino)-6-(1,2,4-oxadiazol-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one is CNC1C(=O)N(Cc2ncon2)CCc2ncoc21.
What is the InChIKey of 8-(methylamino)-6-(1,2,4-oxadiazol-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The InChIKey is NWCINWFDFKSVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O3/c1-12-9-10-7(13-5-18-10)2-3-16(11(9)17)4-8-14-6-19-15-8/h5-6,9,12H,2-4H2,1H3.
What are the key properties of 8-(methylamino)-6-(1,2,4-oxadiazol-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
8-(methylamino)-6-(1,2,4-oxadiazol-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one has a molecular weight of 263.26 g/mol, XLogP of -0.10, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(methylamino)-6-(1,2,4-oxadiazol-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one is sourced from PubChem (CID 23554471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).