7-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[(4-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione

C24H23FN4O4 — CID 75118772

IUPAC7-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[(4-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESCOc1ccc(CN2C(=O)NC3CC(c4nc(-c5cccc(F)c5)no4)CCC3C2=O)cc1
InChIInChI=1S/C24H23FN4O4/c1-32-18-8-5-14(6-9-18)13-29-23(30)19-10-7-16(12-20(19)26-24(29)31)22-27-21(28-33-22)15-3-2-4-17(25)11-15/h2-6,8-9,11,16,19-20H,7,10,12-13H2,1H3,(H,26,31)
InChIKeyIUBHVKHGYLXDDI-UHFFFAOYSA-N
MW450.47 g/mol
LogP3.89
Rot. Bonds5

About 7-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[(4-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione

7-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[(4-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (PubChem CID 75118772) has the molecular formula C24H23FN4O4 and a molecular weight of 450.47 g/mol. Its IUPAC name is 7-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[(4-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name7-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[(4-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
PubChem CID75118772
Molecular FormulaC24H23FN4O4
Molecular Weight450.47 g/mol
Exact Mass450.17
IUPAC Name7-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[(4-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESCOc1ccc(CN2C(=O)NC3CC(c4nc(-c5cccc(F)c5)no4)CCC3C2=O)cc1
InChIInChI=1S/C24H23FN4O4/c1-32-18-8-5-14(6-9-18)13-29-23(30)19-10-7-16(12-20(19)26-24(29)31)22-27-21(28-33-22)15-3-2-4-17(25)11-15/h2-6,8-9,11,16,19-20H,7,10,12-13H2,1H3,(H,26,31)
InChIKeyIUBHVKHGYLXDDI-UHFFFAOYSA-N
XLogP3.89
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[(4-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione with MolForge

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Related Compounds

3-[(3-methoxyphenyl)methyl]-7-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 75974310
7-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-[(3-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 75974313
3-benzyl-7-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 75974295
3-benzyl-7-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 75974303
3-(1,3-benzodioxol-5-ylmethyl)-7-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 75118569
3-benzyl-7-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 167998915
7-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-3-[(2-fluorophenyl)methyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 75118523
7-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-pentyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 75118783
3-(1,3-benzodioxol-5-ylmethyl)-7-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 75118564
3-[(2-chlorophenyl)methyl]-7-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 75118572
7-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 75118576
7-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 75118577

Frequently Asked Questions

What is the IUPAC name of 7-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[(4-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The IUPAC name of 7-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[(4-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (CID 75118772) is 7-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[(4-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione.
What is the SMILES notation for 7-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[(4-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The canonical SMILES for 7-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[(4-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is COc1ccc(CN2C(=O)NC3CC(c4nc(-c5cccc(F)c5)no4)CCC3C2=O)cc1.
What is the InChIKey of 7-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[(4-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The InChIKey is IUBHVKHGYLXDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O4/c1-32-18-8-5-14(6-9-18)13-29-23(30)19-10-7-16(12-20(19)26-24(29)31)22-27-21(28-33-22)15-3-2-4-17(25)11-15/h2-6,8-9,11,16,19-20H,7,10,12-13H2,1H3,(H,26,31).
What are the key properties of 7-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[(4-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
7-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[(4-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione has a molecular weight of 450.47 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[(4-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is sourced from PubChem (CID 75118772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).