1-[[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethyl-4aH-quinazolin-1-ium-2,4-dione

C19H15BrFN4O3+ — CID 75118631

IUPAC1-[[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethyl-4aH-quinazolin-1-ium-2,4-dione
SMILESCCN1C(=O)C2C=CC=CC2=[N+](Cc2nc(-c3ccc(F)c(Br)c3)no2)C1=O
InChIInChI=1S/C19H15BrFN4O3/c1-2-24-18(26)12-5-3-4-6-15(12)25(19(24)27)10-16-22-17(23-28-16)11-7-8-14(21)13(20)9-11/h3-9,12H,2,10H2,1H3/q+1
InChIKeyCPVRGAGGNNKVGY-UHFFFAOYSA-N
MW446.26 g/mol
LogP3.32
Rot. Bonds4

About 1-[[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethyl-4aH-quinazolin-1-ium-2,4-dione

1-[[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethyl-4aH-quinazolin-1-ium-2,4-dione (PubChem CID 75118631) has the molecular formula C19H15BrFN4O3+ and a molecular weight of 446.26 g/mol. Its IUPAC name is 1-[[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethyl-4aH-quinazolin-1-ium-2,4-dione.

Molecular Properties

Compound Name1-[[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethyl-4aH-quinazolin-1-ium-2,4-dione
PubChem CID75118631
Molecular FormulaC19H15BrFN4O3+
Molecular Weight446.26 g/mol
Exact Mass445.03
IUPAC Name1-[[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethyl-4aH-quinazolin-1-ium-2,4-dione
SMILESCCN1C(=O)C2C=CC=CC2=[N+](Cc2nc(-c3ccc(F)c(Br)c3)no2)C1=O
InChIInChI=1S/C19H15BrFN4O3/c1-2-24-18(26)12-5-3-4-6-15(12)25(19(24)27)10-16-22-17(23-28-16)11-7-8-14(21)13(20)9-11/h3-9,12H,2,10H2,1H3/q+1
InChIKeyCPVRGAGGNNKVGY-UHFFFAOYSA-N
XLogP3.32
TPSA79.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.26
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-butan-2-yl-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4aH-quinazolin-1-ium-2,4-dione
CID 74610217
3-butan-2-yl-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4aH-quinazolin-1-ium-2,4-dione
CID 74610259
3-[(4-methylphenyl)methyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-4aH-quinazolin-1-ium-2,4-dione
CID 75271834
3-(2,5-dimethylphenyl)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4aH-quinazolin-1-ium-2,4-dione
CID 156591373
3-ethyl-1-(naphthalen-1-ylmethyl)-4aH-quinazolin-1-ium-2,4-dione
CID 78601437
2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylethanamine
CID 82809468
2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]acetonitrile
CID 106526372
1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-ol
CID 82803204
1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
CID 82803670
1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-ol
CID 82802317
4-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 82809463
2-[[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-ol
CID 106483201

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethyl-4aH-quinazolin-1-ium-2,4-dione?
The IUPAC name of 1-[[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethyl-4aH-quinazolin-1-ium-2,4-dione (CID 75118631) is 1-[[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethyl-4aH-quinazolin-1-ium-2,4-dione.
What is the SMILES notation for 1-[[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethyl-4aH-quinazolin-1-ium-2,4-dione?
The canonical SMILES for 1-[[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethyl-4aH-quinazolin-1-ium-2,4-dione is CCN1C(=O)C2C=CC=CC2=[N+](Cc2nc(-c3ccc(F)c(Br)c3)no2)C1=O.
What is the InChIKey of 1-[[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethyl-4aH-quinazolin-1-ium-2,4-dione?
The InChIKey is CPVRGAGGNNKVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrFN4O3/c1-2-24-18(26)12-5-3-4-6-15(12)25(19(24)27)10-16-22-17(23-28-16)11-7-8-14(21)13(20)9-11/h3-9,12H,2,10H2,1H3/q+1.
What are the key properties of 1-[[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethyl-4aH-quinazolin-1-ium-2,4-dione?
1-[[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethyl-4aH-quinazolin-1-ium-2,4-dione has a molecular weight of 446.26 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethyl-4aH-quinazolin-1-ium-2,4-dione is sourced from PubChem (CID 75118631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).