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

C13H15N5O2 — CID 23554603

IUPAC8-(methylamino)-6-(pyridazin-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(Cc2cccnn2)CCc2ncoc21
InChIInChI=1S/C13H15N5O2/c1-14-11-12-10(15-8-20-12)4-6-18(13(11)19)7-9-3-2-5-16-17-9/h2-3,5,8,11,14H,4,6-7H2,1H3
InChIKeyKXVNCJIVVVJMOS-UHFFFAOYSA-N
MW273.30 g/mol
LogP0.31
Rot. Bonds3

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

8-(methylamino)-6-(pyridazin-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one (PubChem CID 23554603) has the molecular formula C13H15N5O2 and a molecular weight of 273.30 g/mol. Its IUPAC name is 8-(methylamino)-6-(pyridazin-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one.

Molecular Properties

Compound Name8-(methylamino)-6-(pyridazin-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
PubChem CID23554603
Molecular FormulaC13H15N5O2
Molecular Weight273.30 g/mol
Exact Mass273.12
IUPAC Name8-(methylamino)-6-(pyridazin-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(Cc2cccnn2)CCc2ncoc21
InChIInChI=1S/C13H15N5O2/c1-14-11-12-10(15-8-20-12)4-6-18(13(11)19)7-9-3-2-5-16-17-9/h2-3,5,8,11,14H,4,6-7H2,1H3
InChIKeyKXVNCJIVVVJMOS-UHFFFAOYSA-N
XLogP0.31
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

8-(methylamino)-6-pyridin-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23554499
8-(methylamino)-6-(pyridin-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23554503
8-(methylamino)-6-pyridin-3-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23554511
8-(methylamino)-6-(pyridin-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23554515
8-(methylamino)-6-pyridin-4-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23554527
8-(methylamino)-6-(pyridin-4-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23554531
8-(methylamino)-6-phenyl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23554586
8-(methylamino)-6-pyridazin-3-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23554599
8-methyl-6-pyridin-3-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 141979154
2-(4-methyl-1,3-oxazol-5-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 110679818
N-(azepan-4-yl)-5-methyl-N-(pyridin-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 120433604
N-[(4R)-azepan-4-yl]-5-methyl-N-(pyridin-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 129399018

Frequently Asked Questions

What is the IUPAC name of 8-(methylamino)-6-(pyridazin-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The IUPAC name of 8-(methylamino)-6-(pyridazin-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one (CID 23554603) is 8-(methylamino)-6-(pyridazin-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one.
What is the SMILES notation for 8-(methylamino)-6-(pyridazin-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The canonical SMILES for 8-(methylamino)-6-(pyridazin-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one is CNC1C(=O)N(Cc2cccnn2)CCc2ncoc21.
What is the InChIKey of 8-(methylamino)-6-(pyridazin-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The InChIKey is KXVNCJIVVVJMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2/c1-14-11-12-10(15-8-20-12)4-6-18(13(11)19)7-9-3-2-5-16-17-9/h2-3,5,8,11,14H,4,6-7H2,1H3.
What are the key properties of 8-(methylamino)-6-(pyridazin-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
8-(methylamino)-6-(pyridazin-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one has a molecular weight of 273.30 g/mol, XLogP of 0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(methylamino)-6-(pyridazin-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one is sourced from PubChem (CID 23554603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).