4'-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]spiro[1,3-dioxepine-2,2'-1,4-diazabicyclo[3.2.2]nonane]-4,7-dione

C20H18N4O7 — CID 141276389

IUPAC4'-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]spiro[1,3-dioxepine-2,2'-1,4-diazabicyclo[3.2.2]nonane]-4,7-dione
SMILESO=C1C=CC(=O)OC2(CN(c3nnc(-c4ccc5c(c4)OCO5)o3)C3CCN2CC3)O1
InChIInChI=1S/C20H18N4O7/c25-16-3-4-17(26)31-20(30-16)10-24(13-5-7-23(20)8-6-13)19-22-21-18(29-19)12-1-2-14-15(9-12)28-11-27-14/h1-4,9,13H,5-8,10-11H2
InChIKeyZXVKOSYNHFOMBJ-UHFFFAOYSA-N
MW426.39 g/mol
LogP1.06
Rot. Bonds2

About 4'-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]spiro[1,3-dioxepine-2,2'-1,4-diazabicyclo[3.2.2]nonane]-4,7-dione

4'-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]spiro[1,3-dioxepine-2,2'-1,4-diazabicyclo[3.2.2]nonane]-4,7-dione (PubChem CID 141276389) has the molecular formula C20H18N4O7 and a molecular weight of 426.39 g/mol. Its IUPAC name is 4'-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]spiro[1,3-dioxepine-2,2'-1,4-diazabicyclo[3.2.2]nonane]-4,7-dione.

Molecular Properties

Compound Name4'-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]spiro[1,3-dioxepine-2,2'-1,4-diazabicyclo[3.2.2]nonane]-4,7-dione
PubChem CID141276389
Molecular FormulaC20H18N4O7
Molecular Weight426.39 g/mol
Exact Mass426.12
IUPAC Name4'-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]spiro[1,3-dioxepine-2,2'-1,4-diazabicyclo[3.2.2]nonane]-4,7-dione
SMILESO=C1C=CC(=O)OC2(CN(c3nnc(-c4ccc5c(c4)OCO5)o3)C3CCN2CC3)O1
InChIInChI=1S/C20H18N4O7/c25-16-3-4-17(26)31-20(30-16)10-24(13-5-7-23(20)8-6-13)19-22-21-18(29-19)12-1-2-14-15(9-12)28-11-27-14/h1-4,9,13H,5-8,10-11H2
InChIKeyZXVKOSYNHFOMBJ-UHFFFAOYSA-N
XLogP1.06
TPSA116.46 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.39
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 4'-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]spiro[1,3-dioxepine-2,2'-1,4-diazabicyclo[3.2.2]nonane]-4,7-dione with MolForge

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Related Compounds

4-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-methylpyridin-2-one
CID 47059089
3-[5-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3,4-oxadiazol-2-yl]-10H-phenoxazine
CID 21100119
2-(1,3-benzodioxol-5-yl)-5-(3,4-dichlorophenyl)-1,3,4-oxadiazole
CID 903866
5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazole-2-carbonitrile
CID 154190788
2-(4-chlorophenyl)-5-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3,4-oxadiazole
CID 10040739
N-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]propyl]cyclopropanecarboxamide
CID 125419283
(3R,5R)-3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one
CID 40972772
2-amino-2-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]acetic acid
CID 82363363
5-(1,3-benzodioxol-5-yl)-N-cyclohexyl-1,3,4-oxadiazol-2-amine
CID 4799055
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 2089178
2-(4-bromophenyl)-5-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3,4-oxadiazole;hydrochloride
CID 67281212
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopropylacetamide
CID 2595432

Frequently Asked Questions

What is the IUPAC name of 4'-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]spiro[1,3-dioxepine-2,2'-1,4-diazabicyclo[3.2.2]nonane]-4,7-dione?
The IUPAC name of 4'-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]spiro[1,3-dioxepine-2,2'-1,4-diazabicyclo[3.2.2]nonane]-4,7-dione (CID 141276389) is 4'-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]spiro[1,3-dioxepine-2,2'-1,4-diazabicyclo[3.2.2]nonane]-4,7-dione.
What is the SMILES notation for 4'-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]spiro[1,3-dioxepine-2,2'-1,4-diazabicyclo[3.2.2]nonane]-4,7-dione?
The canonical SMILES for 4'-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]spiro[1,3-dioxepine-2,2'-1,4-diazabicyclo[3.2.2]nonane]-4,7-dione is O=C1C=CC(=O)OC2(CN(c3nnc(-c4ccc5c(c4)OCO5)o3)C3CCN2CC3)O1.
What is the InChIKey of 4'-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]spiro[1,3-dioxepine-2,2'-1,4-diazabicyclo[3.2.2]nonane]-4,7-dione?
The InChIKey is ZXVKOSYNHFOMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O7/c25-16-3-4-17(26)31-20(30-16)10-24(13-5-7-23(20)8-6-13)19-22-21-18(29-19)12-1-2-14-15(9-12)28-11-27-14/h1-4,9,13H,5-8,10-11H2.
What are the key properties of 4'-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]spiro[1,3-dioxepine-2,2'-1,4-diazabicyclo[3.2.2]nonane]-4,7-dione?
4'-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]spiro[1,3-dioxepine-2,2'-1,4-diazabicyclo[3.2.2]nonane]-4,7-dione has a molecular weight of 426.39 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]spiro[1,3-dioxepine-2,2'-1,4-diazabicyclo[3.2.2]nonane]-4,7-dione is sourced from PubChem (CID 141276389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).