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

C13H17N5O2 — CID 23516872

IUPAC6-(1,2-dihydropyridazin-3-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(CC2=CC=CNN2)CCc2ncoc21
InChIInChI=1S/C13H17N5O2/c1-14-11-12-10(15-8-20-12)4-6-18(13(11)19)7-9-3-2-5-16-17-9/h2-3,5,8,11,14,16-17H,4,6-7H2,1H3
InChIKeyYRAIUYCQOQGPLY-UHFFFAOYSA-N
MW275.31 g/mol
LogP-0.17
Rot. Bonds3

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

6-(1,2-dihydropyridazin-3-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one (PubChem CID 23516872) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is 6-(1,2-dihydropyridazin-3-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one.

Molecular Properties

Compound Name6-(1,2-dihydropyridazin-3-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
PubChem CID23516872
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Name6-(1,2-dihydropyridazin-3-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(CC2=CC=CNN2)CCc2ncoc21
InChIInChI=1S/C13H17N5O2/c1-14-11-12-10(15-8-20-12)4-6-18(13(11)19)7-9-3-2-5-16-17-9/h2-3,5,8,11,14,16-17H,4,6-7H2,1H3
InChIKeyYRAIUYCQOQGPLY-UHFFFAOYSA-N
XLogP-0.17
TPSA82.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
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-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)-4,5,6,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23554467
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-(oxetan-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23554575
8-(methylamino)-6-(oxetan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23554579
8-(methylamino)-6-(oxiran-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23554583
8-(methylamino)-6-(pyrazin-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23554595
8-(methylamino)-6-(oxolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23554619

Frequently Asked Questions

What is the IUPAC name of 6-(1,2-dihydropyridazin-3-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The IUPAC name of 6-(1,2-dihydropyridazin-3-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one (CID 23516872) is 6-(1,2-dihydropyridazin-3-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one.
What is the SMILES notation for 6-(1,2-dihydropyridazin-3-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The canonical SMILES for 6-(1,2-dihydropyridazin-3-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one is CNC1C(=O)N(CC2=CC=CNN2)CCc2ncoc21.
What is the InChIKey of 6-(1,2-dihydropyridazin-3-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The InChIKey is YRAIUYCQOQGPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-14-11-12-10(15-8-20-12)4-6-18(13(11)19)7-9-3-2-5-16-17-9/h2-3,5,8,11,14,16-17H,4,6-7H2,1H3.
What are the key properties of 6-(1,2-dihydropyridazin-3-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
6-(1,2-dihydropyridazin-3-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one has a molecular weight of 275.31 g/mol, XLogP of -0.17, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,2-dihydropyridazin-3-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one is sourced from PubChem (CID 23516872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).