3-[2-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)ethyl]-1,2,4-oxadiazole

C13H22N4O — CID 106408893

IUPAC3-[2-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)ethyl]-1,2,4-oxadiazole
SMILESc1nc(CCN2CCCN3CCCCC3C2)no1
InChIInChI=1S/C13H22N4O/c1-2-7-17-8-3-6-16(10-12(17)4-1)9-5-13-14-11-18-15-13/h11-12H,1-10H2
InChIKeyQWCXEKMTRYBBEW-UHFFFAOYSA-N
MW250.35 g/mol
LogP1.17
Rot. Bonds3

About 3-[2-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)ethyl]-1,2,4-oxadiazole

3-[2-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)ethyl]-1,2,4-oxadiazole (PubChem CID 106408893) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is 3-[2-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[2-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)ethyl]-1,2,4-oxadiazole
PubChem CID106408893
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name3-[2-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)ethyl]-1,2,4-oxadiazole
SMILESc1nc(CCN2CCCN3CCCCC3C2)no1
InChIInChI=1S/C13H22N4O/c1-2-7-17-8-3-6-16(10-12(17)4-1)9-5-13-14-11-18-15-13/h11-12H,1-10H2
InChIKeyQWCXEKMTRYBBEW-UHFFFAOYSA-N
XLogP1.17
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[2-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)ethyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

1-[2-(1,2,4-oxadiazol-3-yl)ethyl]pyrrolidin-3-amine
CID 106402279
2-[2-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)ethyl]-1,3-thiazole
CID 79926250
3-[2-(3-cyclopropyl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole
CID 114185214
2-[2-(furan-2-yl)ethyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79926000
2-[2-(4-chlorophenyl)ethyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79925920
2-[2-(cyclohexen-1-yl)ethyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 107854223
3-[2-(3-phenyl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole
CID 106408941
2-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethyl]-1,3-thiazole
CID 79930238
2-(2-pyridin-4-ylethyl)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine
CID 13162078
2-(2-phenylethyl)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine
CID 13162074
2-[2-(5-bromothiophen-2-yl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 106044065
5-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]-1,2,4-oxadiazole
CID 106408828

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)ethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[2-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)ethyl]-1,2,4-oxadiazole (CID 106408893) is 3-[2-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[2-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[2-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)ethyl]-1,2,4-oxadiazole is c1nc(CCN2CCCN3CCCCC3C2)no1.
What is the InChIKey of 3-[2-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)ethyl]-1,2,4-oxadiazole?
The InChIKey is QWCXEKMTRYBBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c1-2-7-17-8-3-6-16(10-12(17)4-1)9-5-13-14-11-18-15-13/h11-12H,1-10H2.
What are the key properties of 3-[2-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)ethyl]-1,2,4-oxadiazole?
3-[2-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)ethyl]-1,2,4-oxadiazole has a molecular weight of 250.35 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 106408893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).