7-[5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione

C20H17FN4O4 — CID 53065522

IUPAC7-[5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione
SMILESCC(C)n1c(=O)c(=O)[nH]c2cc(-c3noc(COc4ccc(F)cc4)n3)ccc21
InChIInChI=1S/C20H17FN4O4/c1-11(2)25-16-8-3-12(9-15(16)22-19(26)20(25)27)18-23-17(29-24-18)10-28-14-6-4-13(21)5-7-14/h3-9,11H,10H2,1-2H3,(H,22,26)
InChIKeyXJMSNVRKXMTJCM-UHFFFAOYSA-N
MW396.38 g/mol
LogP3.04
Rot. Bonds5

About 7-[5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione

7-[5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione (PubChem CID 53065522) has the molecular formula C20H17FN4O4 and a molecular weight of 396.38 g/mol. Its IUPAC name is 7-[5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione.

Molecular Properties

Compound Name7-[5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione
PubChem CID53065522
Molecular FormulaC20H17FN4O4
Molecular Weight396.38 g/mol
Exact Mass396.12
IUPAC Name7-[5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione
SMILESCC(C)n1c(=O)c(=O)[nH]c2cc(-c3noc(COc4ccc(F)cc4)n3)ccc21
InChIInChI=1S/C20H17FN4O4/c1-11(2)25-16-8-3-12(9-15(16)22-19(26)20(25)27)18-23-17(29-24-18)10-28-14-6-4-13(21)5-7-14/h3-9,11H,10H2,1-2H3,(H,22,26)
InChIKeyXJMSNVRKXMTJCM-UHFFFAOYSA-N
XLogP3.04
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione
CID 53005960
7-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-4-propyl-1H-quinoxaline-2,3-dione
CID 50777497
7-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione
CID 53005967
N-[4-[[3-(2,3-dioxo-1-propan-2-yl-4H-quinoxalin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]acetamide
CID 53065466
N-[[3-(2,3-dioxo-1-propan-2-yl-4H-quinoxalin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]furan-2-carboxamide
CID 53065465
7-[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione
CID 53065487
5-[(4-fluorophenoxy)methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 2227874
7-[5-[(4-chloro-2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]-4-(2-methylpropyl)-1H-quinoxaline-2,3-dione
CID 53065648
6-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-propan-2-yl-1H-benzimidazol-2-one
CID 53065761
6-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-methyl-1-propan-2-ylquinoxalin-2-one
CID 53065215
7-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-4-propyl-1H-quinoxaline-2,3-dione
CID 53065561
4-[4-[5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586565

Frequently Asked Questions

What is the IUPAC name of 7-[5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione?
The IUPAC name of 7-[5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione (CID 53065522) is 7-[5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione.
What is the SMILES notation for 7-[5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione?
The canonical SMILES for 7-[5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione is CC(C)n1c(=O)c(=O)[nH]c2cc(-c3noc(COc4ccc(F)cc4)n3)ccc21.
What is the InChIKey of 7-[5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione?
The InChIKey is XJMSNVRKXMTJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O4/c1-11(2)25-16-8-3-12(9-15(16)22-19(26)20(25)27)18-23-17(29-24-18)10-28-14-6-4-13(21)5-7-14/h3-9,11H,10H2,1-2H3,(H,22,26).
What are the key properties of 7-[5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione?
7-[5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione has a molecular weight of 396.38 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione is sourced from PubChem (CID 53065522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).