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

C12H14N4O3 — CID 23554567

IUPAC8-(methylamino)-6-(1,3-oxazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(Cc2cnco2)CCc2ncoc21
InChIInChI=1S/C12H14N4O3/c1-13-10-11-9(15-7-19-11)2-3-16(12(10)17)5-8-4-14-6-18-8/h4,6-7,10,13H,2-3,5H2,1H3
InChIKeyMVHUMCNIFRBOOF-UHFFFAOYSA-N
MW262.27 g/mol
LogP0.51
Rot. Bonds3

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

8-(methylamino)-6-(1,3-oxazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one (PubChem CID 23554567) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 8-(methylamino)-6-(1,3-oxazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one.

Molecular Properties

Compound Name8-(methylamino)-6-(1,3-oxazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
PubChem CID23554567
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name8-(methylamino)-6-(1,3-oxazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(Cc2cnco2)CCc2ncoc21
InChIInChI=1S/C12H14N4O3/c1-13-10-11-9(15-7-19-11)2-3-16(12(10)17)5-8-4-14-6-18-8/h4,6-7,10,13H,2-3,5H2,1H3
InChIKeyMVHUMCNIFRBOOF-UHFFFAOYSA-N
XLogP0.51
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(methylamino)-6-(1,3-oxazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The IUPAC name of 8-(methylamino)-6-(1,3-oxazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one (CID 23554567) is 8-(methylamino)-6-(1,3-oxazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one.
What is the SMILES notation for 8-(methylamino)-6-(1,3-oxazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The canonical SMILES for 8-(methylamino)-6-(1,3-oxazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one is CNC1C(=O)N(Cc2cnco2)CCc2ncoc21.
What is the InChIKey of 8-(methylamino)-6-(1,3-oxazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The InChIKey is MVHUMCNIFRBOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-13-10-11-9(15-7-19-11)2-3-16(12(10)17)5-8-4-14-6-18-8/h4,6-7,10,13H,2-3,5H2,1H3.
What are the key properties of 8-(methylamino)-6-(1,3-oxazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
8-(methylamino)-6-(1,3-oxazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one has a molecular weight of 262.27 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(methylamino)-6-(1,3-oxazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one is sourced from PubChem (CID 23554567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).