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

C21H25ClN4O3 — CID 75118783

IUPAC7-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-pentyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESCCCCCN1C(=O)NC2CC(c3nc(-c4cccc(Cl)c4)no3)CCC2C1=O
InChIInChI=1S/C21H25ClN4O3/c1-2-3-4-10-26-20(27)16-9-8-14(12-17(16)23-21(26)28)19-24-18(25-29-19)13-6-5-7-15(22)11-13/h5-7,11,14,16-17H,2-4,8-10,12H2,1H3,(H,23,28)
InChIKeyFWDXERSYABHIOD-UHFFFAOYSA-N
MW416.91 g/mol
LogP4.38
Rot. Bonds6

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

7-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-pentyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (PubChem CID 75118783) has the molecular formula C21H25ClN4O3 and a molecular weight of 416.91 g/mol. Its IUPAC name is 7-[3-(3-chlorophenyl)-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-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-pentyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
PubChem CID75118783
Molecular FormulaC21H25ClN4O3
Molecular Weight416.91 g/mol
Exact Mass416.16
IUPAC Name7-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-pentyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESCCCCCN1C(=O)NC2CC(c3nc(-c4cccc(Cl)c4)no3)CCC2C1=O
InChIInChI=1S/C21H25ClN4O3/c1-2-3-4-10-26-20(27)16-9-8-14(12-17(16)23-21(26)28)19-24-18(25-29-19)13-6-5-7-15(22)11-13/h5-7,11,14,16-17H,2-4,8-10,12H2,1H3,(H,23,28)
InChIKeyFWDXERSYABHIOD-UHFFFAOYSA-N
XLogP4.38
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

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
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-(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-(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
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-[(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
1-[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]octan-1-one
CID 3589573
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-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

Frequently Asked Questions

What is the IUPAC name of 7-[3-(3-chlorophenyl)-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-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-pentyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (CID 75118783) is 7-[3-(3-chlorophenyl)-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-(3-chlorophenyl)-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-(3-chlorophenyl)-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(-c4cccc(Cl)c4)no3)CCC2C1=O.
What is the InChIKey of 7-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-pentyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The InChIKey is FWDXERSYABHIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O3/c1-2-3-4-10-26-20(27)16-9-8-14(12-17(16)23-21(26)28)19-24-18(25-29-19)13-6-5-7-15(22)11-13/h5-7,11,14,16-17H,2-4,8-10,12H2,1H3,(H,23,28).
What are the key properties of 7-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-pentyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
7-[3-(3-chlorophenyl)-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 416.91 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(3-chlorophenyl)-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 75118783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).