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

C13H14N4O2 — CID 23554499

IUPAC8-(methylamino)-6-pyridin-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(c2ccccn2)CCc2ncoc21
InChIInChI=1S/C13H14N4O2/c1-14-11-12-9(16-8-19-12)5-7-17(13(11)18)10-4-2-3-6-15-10/h2-4,6,8,11,14H,5,7H2,1H3
InChIKeyMSOWNVJDJHWDLO-UHFFFAOYSA-N
MW258.28 g/mol
LogP0.92
Rot. Bonds2

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

8-(methylamino)-6-pyridin-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one (PubChem CID 23554499) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 8-(methylamino)-6-pyridin-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one.

Molecular Properties

Compound Name8-(methylamino)-6-pyridin-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
PubChem CID23554499
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name8-(methylamino)-6-pyridin-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(c2ccccn2)CCc2ncoc21
InChIInChI=1S/C13H14N4O2/c1-14-11-12-9(16-8-19-12)5-7-17(13(11)18)10-4-2-3-6-15-10/h2-4,6,8,11,14H,5,7H2,1H3
InChIKeyMSOWNVJDJHWDLO-UHFFFAOYSA-N
XLogP0.92
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(methylamino)-6-pyridin-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The IUPAC name of 8-(methylamino)-6-pyridin-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one (CID 23554499) is 8-(methylamino)-6-pyridin-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one.
What is the SMILES notation for 8-(methylamino)-6-pyridin-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The canonical SMILES for 8-(methylamino)-6-pyridin-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one is CNC1C(=O)N(c2ccccn2)CCc2ncoc21.
What is the InChIKey of 8-(methylamino)-6-pyridin-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The InChIKey is MSOWNVJDJHWDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-14-11-12-9(16-8-19-12)5-7-17(13(11)18)10-4-2-3-6-15-10/h2-4,6,8,11,14H,5,7H2,1H3.
What are the key properties of 8-(methylamino)-6-pyridin-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
8-(methylamino)-6-pyridin-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one has a molecular weight of 258.28 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(methylamino)-6-pyridin-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one is sourced from PubChem (CID 23554499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).