2-[2-(1,2,4-oxadiazol-3-yl)ethyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione

C12H16N4O3 — CID 106409760

IUPAC2-[2-(1,2,4-oxadiazol-3-yl)ethyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
SMILESO=C1C2CCCN2C(=O)CCN1CCc1ncon1
InChIInChI=1S/C12H16N4O3/c17-11-4-7-15(6-3-10-13-8-19-14-10)12(18)9-2-1-5-16(9)11/h8-9H,1-7H2
InChIKeyIALUBXNCHJIFEA-UHFFFAOYSA-N
MW264.28 g/mol
LogP-0.16
Rot. Bonds3

About 2-[2-(1,2,4-oxadiazol-3-yl)ethyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione

2-[2-(1,2,4-oxadiazol-3-yl)ethyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione (PubChem CID 106409760) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-[2-(1,2,4-oxadiazol-3-yl)ethyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione.

Molecular Properties

Compound Name2-[2-(1,2,4-oxadiazol-3-yl)ethyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
PubChem CID106409760
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name2-[2-(1,2,4-oxadiazol-3-yl)ethyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
SMILESO=C1C2CCCN2C(=O)CCN1CCc1ncon1
InChIInChI=1S/C12H16N4O3/c17-11-4-7-15(6-3-10-13-8-19-14-10)12(18)9-2-1-5-16(9)11/h8-9H,1-7H2
InChIKeyIALUBXNCHJIFEA-UHFFFAOYSA-N
XLogP-0.16
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 5-0.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[2-(1,2,4-oxadiazol-3-yl)ethyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione with MolForge

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Related Compounds

3-amino-1-[2-(1,2,4-oxadiazol-3-yl)ethyl]pyrrolidin-2-one
CID 106402267
2-propyl-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 79944247
2-[2-(2-methylphenyl)ethyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 79925710
1-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1,4-diazepane-2,5-dione
CID 106409665
4-hydroxy-1-[2-(1,2,4-oxadiazol-3-yl)ethyl]pyrrolidin-2-one
CID 106408264
10-[2-(1,2,4-oxadiazol-3-yl)ethyl]-6,10-diazaspiro[4.6]undecane-7,11-dione
CID 106409683
2-pent-3-ynyl-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 116645639
2-[3-(dimethylamino)propyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 79944185
2-[(5-ethyl-1,3-oxazol-2-yl)methyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 106376977
2-(2-methylprop-2-enyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 114619338
2-(2-ethoxyethyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
CID 79932060
2-(5,5,5-trifluoropentyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
CID 115522556

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,2,4-oxadiazol-3-yl)ethyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione?
The IUPAC name of 2-[2-(1,2,4-oxadiazol-3-yl)ethyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione (CID 106409760) is 2-[2-(1,2,4-oxadiazol-3-yl)ethyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione.
What is the SMILES notation for 2-[2-(1,2,4-oxadiazol-3-yl)ethyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione?
The canonical SMILES for 2-[2-(1,2,4-oxadiazol-3-yl)ethyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione is O=C1C2CCCN2C(=O)CCN1CCc1ncon1.
What is the InChIKey of 2-[2-(1,2,4-oxadiazol-3-yl)ethyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione?
The InChIKey is IALUBXNCHJIFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c17-11-4-7-15(6-3-10-13-8-19-14-10)12(18)9-2-1-5-16(9)11/h8-9H,1-7H2.
What are the key properties of 2-[2-(1,2,4-oxadiazol-3-yl)ethyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione?
2-[2-(1,2,4-oxadiazol-3-yl)ethyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione has a molecular weight of 264.28 g/mol, XLogP of -0.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,2,4-oxadiazol-3-yl)ethyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione is sourced from PubChem (CID 106409760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).