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

C21H25BrN4O3 — CID 75118779

IUPAC7-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-pentyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESCCCCCN1C(=O)NC2CC(c3nc(-c4ccc(Br)cc4)no3)CCC2C1=O
InChIInChI=1S/C21H25BrN4O3/c1-2-3-4-11-26-20(27)16-10-7-14(12-17(16)23-21(26)28)19-24-18(25-29-19)13-5-8-15(22)9-6-13/h5-6,8-9,14,16-17H,2-4,7,10-12H2,1H3,(H,23,28)
InChIKeyUVSDYHBZWKQVGL-UHFFFAOYSA-N
MW461.36 g/mol
LogP4.49
Rot. Bonds6

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

7-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-pentyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (PubChem CID 75118779) has the molecular formula C21H25BrN4O3 and a molecular weight of 461.36 g/mol. Its IUPAC name is 7-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-pentyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name7-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-pentyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
PubChem CID75118779
Molecular FormulaC21H25BrN4O3
Molecular Weight461.36 g/mol
Exact Mass460.11
IUPAC Name7-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-pentyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESCCCCCN1C(=O)NC2CC(c3nc(-c4ccc(Br)cc4)no3)CCC2C1=O
InChIInChI=1S/C21H25BrN4O3/c1-2-3-4-11-26-20(27)16-10-7-14(12-17(16)23-21(26)28)19-24-18(25-29-19)13-5-8-15(22)9-6-13/h5-6,8-9,14,16-17H,2-4,7,10-12H2,1H3,(H,23,28)
InChIKeyUVSDYHBZWKQVGL-UHFFFAOYSA-N
XLogP4.49
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.36
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
7-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-(3-phenylpropyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 156591375
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
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
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
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
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
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
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-(3-methylbutyl)-7-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 75974338
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
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

Frequently Asked Questions

What is the IUPAC name of 7-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-pentyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The IUPAC name of 7-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-pentyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (CID 75118779) is 7-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-pentyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione.
What is the SMILES notation for 7-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-pentyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The canonical SMILES for 7-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-pentyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is CCCCCN1C(=O)NC2CC(c3nc(-c4ccc(Br)cc4)no3)CCC2C1=O.
What is the InChIKey of 7-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-pentyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The InChIKey is UVSDYHBZWKQVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN4O3/c1-2-3-4-11-26-20(27)16-10-7-14(12-17(16)23-21(26)28)19-24-18(25-29-19)13-5-8-15(22)9-6-13/h5-6,8-9,14,16-17H,2-4,7,10-12H2,1H3,(H,23,28).
What are the key properties of 7-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-pentyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
7-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-pentyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione has a molecular weight of 461.36 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-pentyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is sourced from PubChem (CID 75118779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).