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

C13H15N5O2 — CID 23554595

IUPAC8-(methylamino)-6-(pyrazin-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(Cc2cnccn2)CCc2ncoc21
InChIInChI=1S/C13H15N5O2/c1-14-11-12-10(17-8-20-12)2-5-18(13(11)19)7-9-6-15-3-4-16-9/h3-4,6,8,11,14H,2,5,7H2,1H3
InChIKeyNGJNJBYRZQUSFY-UHFFFAOYSA-N
MW273.30 g/mol
LogP0.31
Rot. Bonds3

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

8-(methylamino)-6-(pyrazin-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one (PubChem CID 23554595) has the molecular formula C13H15N5O2 and a molecular weight of 273.30 g/mol. Its IUPAC name is 8-(methylamino)-6-(pyrazin-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one.

Molecular Properties

Compound Name8-(methylamino)-6-(pyrazin-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
PubChem CID23554595
Molecular FormulaC13H15N5O2
Molecular Weight273.30 g/mol
Exact Mass273.12
IUPAC Name8-(methylamino)-6-(pyrazin-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(Cc2cnccn2)CCc2ncoc21
InChIInChI=1S/C13H15N5O2/c1-14-11-12-10(17-8-20-12)2-5-18(13(11)19)7-9-6-15-3-4-16-9/h3-4,6,8,11,14H,2,5,7H2,1H3
InChIKeyNGJNJBYRZQUSFY-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

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Frequently Asked Questions

What is the IUPAC name of 8-(methylamino)-6-(pyrazin-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The IUPAC name of 8-(methylamino)-6-(pyrazin-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one (CID 23554595) is 8-(methylamino)-6-(pyrazin-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one.
What is the SMILES notation for 8-(methylamino)-6-(pyrazin-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The canonical SMILES for 8-(methylamino)-6-(pyrazin-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one is CNC1C(=O)N(Cc2cnccn2)CCc2ncoc21.
What is the InChIKey of 8-(methylamino)-6-(pyrazin-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The InChIKey is NGJNJBYRZQUSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2/c1-14-11-12-10(17-8-20-12)2-5-18(13(11)19)7-9-6-15-3-4-16-9/h3-4,6,8,11,14H,2,5,7H2,1H3.
What are the key properties of 8-(methylamino)-6-(pyrazin-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
8-(methylamino)-6-(pyrazin-2-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-(pyrazin-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one is sourced from PubChem (CID 23554595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).