2-pyridin-2-yl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-d]azepine

C12H13N3O — CID 58077170

IUPAC2-pyridin-2-yl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-d]azepine
SMILESc1ccc(-c2nc3c(o2)CCNCC3)nc1
InChIInChI=1S/C12H13N3O/c1-2-6-14-10(3-1)12-15-9-4-7-13-8-5-11(9)16-12/h1-3,6,13H,4-5,7-8H2
InChIKeyZPZCRPHZLSEYOC-UHFFFAOYSA-N
MW215.26 g/mol
LogP1.42
Rot. Bonds1

About 2-pyridin-2-yl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-d]azepine

2-pyridin-2-yl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-d]azepine (PubChem CID 58077170) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 2-pyridin-2-yl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-d]azepine.

Molecular Properties

Compound Name2-pyridin-2-yl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-d]azepine
PubChem CID58077170
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name2-pyridin-2-yl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-d]azepine
SMILESc1ccc(-c2nc3c(o2)CCNCC3)nc1
InChIInChI=1S/C12H13N3O/c1-2-6-14-10(3-1)12-15-9-4-7-13-8-5-11(9)16-12/h1-3,6,13H,4-5,7-8H2
InChIKeyZPZCRPHZLSEYOC-UHFFFAOYSA-N
XLogP1.42
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-2-yl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-d]azepine?
The IUPAC name of 2-pyridin-2-yl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-d]azepine (CID 58077170) is 2-pyridin-2-yl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-d]azepine.
What is the SMILES notation for 2-pyridin-2-yl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-d]azepine?
The canonical SMILES for 2-pyridin-2-yl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-d]azepine is c1ccc(-c2nc3c(o2)CCNCC3)nc1.
What is the InChIKey of 2-pyridin-2-yl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-d]azepine?
The InChIKey is ZPZCRPHZLSEYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c1-2-6-14-10(3-1)12-15-9-4-7-13-8-5-11(9)16-12/h1-3,6,13H,4-5,7-8H2.
What are the key properties of 2-pyridin-2-yl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-d]azepine?
2-pyridin-2-yl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-d]azepine has a molecular weight of 215.26 g/mol, XLogP of 1.42, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-yl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-d]azepine is sourced from PubChem (CID 58077170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).