5-[3-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,4-oxadiazol-3-yl]phenyl]-5-methylimidazolidine-2,4-dione

C21H18N4O5 — CID 167828481

IUPAC5-[3-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,4-oxadiazol-3-yl]phenyl]-5-methylimidazolidine-2,4-dione
SMILESCC1(c2cccc(-c3noc(-c4ccc5c(c4)OCCCO5)n3)c2)NC(=O)NC1=O
InChIInChI=1S/C21H18N4O5/c1-21(19(26)23-20(27)24-21)14-5-2-4-12(10-14)17-22-18(30-25-17)13-6-7-15-16(11-13)29-9-3-8-28-15/h2,4-7,10-11H,3,8-9H2,1H3,(H2,23,24,26,27)
InChIKeyCKPXIOQVWCYCHQ-UHFFFAOYSA-N
MW406.40 g/mol
LogP2.62
Rot. Bonds3

About 5-[3-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,4-oxadiazol-3-yl]phenyl]-5-methylimidazolidine-2,4-dione

5-[3-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,4-oxadiazol-3-yl]phenyl]-5-methylimidazolidine-2,4-dione (PubChem CID 167828481) has the molecular formula C21H18N4O5 and a molecular weight of 406.40 g/mol. Its IUPAC name is 5-[3-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,4-oxadiazol-3-yl]phenyl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[3-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,4-oxadiazol-3-yl]phenyl]-5-methylimidazolidine-2,4-dione
PubChem CID167828481
Molecular FormulaC21H18N4O5
Molecular Weight406.40 g/mol
Exact Mass406.13
IUPAC Name5-[3-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,4-oxadiazol-3-yl]phenyl]-5-methylimidazolidine-2,4-dione
SMILESCC1(c2cccc(-c3noc(-c4ccc5c(c4)OCCCO5)n3)c2)NC(=O)NC1=O
InChIInChI=1S/C21H18N4O5/c1-21(19(26)23-20(27)24-21)14-5-2-4-12(10-14)17-22-18(30-25-17)13-6-7-15-16(11-13)29-9-3-8-28-15/h2,4-7,10-11H,3,8-9H2,1H3,(H2,23,24,26,27)
InChIKeyCKPXIOQVWCYCHQ-UHFFFAOYSA-N
XLogP2.62
TPSA115.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,4-oxadiazol-3-yl]phenyl]-5-methylimidazolidine-2,4-dione?
The IUPAC name of 5-[3-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,4-oxadiazol-3-yl]phenyl]-5-methylimidazolidine-2,4-dione (CID 167828481) is 5-[3-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,4-oxadiazol-3-yl]phenyl]-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for 5-[3-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,4-oxadiazol-3-yl]phenyl]-5-methylimidazolidine-2,4-dione?
The canonical SMILES for 5-[3-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,4-oxadiazol-3-yl]phenyl]-5-methylimidazolidine-2,4-dione is CC1(c2cccc(-c3noc(-c4ccc5c(c4)OCCCO5)n3)c2)NC(=O)NC1=O.
What is the InChIKey of 5-[3-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,4-oxadiazol-3-yl]phenyl]-5-methylimidazolidine-2,4-dione?
The InChIKey is CKPXIOQVWCYCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O5/c1-21(19(26)23-20(27)24-21)14-5-2-4-12(10-14)17-22-18(30-25-17)13-6-7-15-16(11-13)29-9-3-8-28-15/h2,4-7,10-11H,3,8-9H2,1H3,(H2,23,24,26,27).
What are the key properties of 5-[3-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,4-oxadiazol-3-yl]phenyl]-5-methylimidazolidine-2,4-dione?
5-[3-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,4-oxadiazol-3-yl]phenyl]-5-methylimidazolidine-2,4-dione has a molecular weight of 406.40 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,4-oxadiazol-3-yl]phenyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 167828481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).