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

C12H13N3O — CID 45076580

IUPAC3-pyridin-3-yl-6,7,8,8a-tetrahydro-5H-[1,2]oxazolo[5,4-b]azepine
SMILESC1=C2C(c3cccnc3)=NOC2NCCC1
InChIInChI=1S/C12H13N3O/c1-2-7-14-12-10(5-1)11(15-16-12)9-4-3-6-13-8-9/h3-6,8,12,14H,1-2,7H2
InChIKeyDYIMPOXWSZIISA-UHFFFAOYSA-N
MW215.26 g/mol
LogP1.45
Rot. Bonds1

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

3-pyridin-3-yl-6,7,8,8a-tetrahydro-5H-[1,2]oxazolo[5,4-b]azepine (PubChem CID 45076580) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 3-pyridin-3-yl-6,7,8,8a-tetrahydro-5H-[1,2]oxazolo[5,4-b]azepine.

Molecular Properties

Compound Name3-pyridin-3-yl-6,7,8,8a-tetrahydro-5H-[1,2]oxazolo[5,4-b]azepine
PubChem CID45076580
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name3-pyridin-3-yl-6,7,8,8a-tetrahydro-5H-[1,2]oxazolo[5,4-b]azepine
SMILESC1=C2C(c3cccnc3)=NOC2NCCC1
InChIInChI=1S/C12H13N3O/c1-2-7-14-12-10(5-1)11(15-16-12)9-4-3-6-13-8-9/h3-6,8,12,14H,1-2,7H2
InChIKeyDYIMPOXWSZIISA-UHFFFAOYSA-N
XLogP1.45
TPSA46.51 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 ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[(2S)-pyrrolidin-2-yl]furan-2-yl]pyridine
CID 70888170
2-pyridin-3-yl-1,3-oxazinane
CID 14893319
N,N-dimethyl-1-(2-pyridin-3-ylcyclohex-2-en-1-yl)methanamine;hydrochloride
CID 69220584
2-pyridin-3-yl-5-[(2S)-pyrrolidin-2-yl]pyrazine
CID 95846608
2-pyridin-3-yl-N-(pyrrolidin-2-ylmethyl)ethanamine
CID 106637852
N-propyl-N-[(2-pyridin-3-ylcyclohex-2-en-1-yl)methyl]propan-1-amine;hydrochloride
CID 69223024
3-pyridin-3-yl-5-[3-[(2R)-pyrrolidin-2-yl]phenyl]-1,2,4-oxadiazole
CID 67343124
3-[5-[(2S)-pyrrolidin-2-yl]-1H-1,2,4-triazol-3-yl]pyridine;dihydrochloride
CID 146064513
cyclopenta[c]azepine
CID 638010
5-phenyl-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole
CID 569092
6-pyridin-3-yl-3-azabicyclo[3.3.1]non-6-ene
CID 57485529
3-azulen-6-ylpyridine
CID 86232079

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-yl-6,7,8,8a-tetrahydro-5H-[1,2]oxazolo[5,4-b]azepine?
The IUPAC name of 3-pyridin-3-yl-6,7,8,8a-tetrahydro-5H-[1,2]oxazolo[5,4-b]azepine (CID 45076580) is 3-pyridin-3-yl-6,7,8,8a-tetrahydro-5H-[1,2]oxazolo[5,4-b]azepine.
What is the SMILES notation for 3-pyridin-3-yl-6,7,8,8a-tetrahydro-5H-[1,2]oxazolo[5,4-b]azepine?
The canonical SMILES for 3-pyridin-3-yl-6,7,8,8a-tetrahydro-5H-[1,2]oxazolo[5,4-b]azepine is C1=C2C(c3cccnc3)=NOC2NCCC1.
What is the InChIKey of 3-pyridin-3-yl-6,7,8,8a-tetrahydro-5H-[1,2]oxazolo[5,4-b]azepine?
The InChIKey is DYIMPOXWSZIISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c1-2-7-14-12-10(5-1)11(15-16-12)9-4-3-6-13-8-9/h3-6,8,12,14H,1-2,7H2.
What are the key properties of 3-pyridin-3-yl-6,7,8,8a-tetrahydro-5H-[1,2]oxazolo[5,4-b]azepine?
3-pyridin-3-yl-6,7,8,8a-tetrahydro-5H-[1,2]oxazolo[5,4-b]azepine has a molecular weight of 215.26 g/mol, XLogP of 1.45, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-yl-6,7,8,8a-tetrahydro-5H-[1,2]oxazolo[5,4-b]azepine is sourced from PubChem (CID 45076580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).