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

C22H21N5O3 — CID 167998915

IUPAC3-benzyl-7-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESO=C1NC2CC(c3nc(-c4ccncc4)no3)CCC2C(=O)N1Cc1ccccc1
InChIInChI=1S/C22H21N5O3/c28-21-17-7-6-16(20-25-19(26-30-20)15-8-10-23-11-9-15)12-18(17)24-22(29)27(21)13-14-4-2-1-3-5-14/h1-5,8-11,16-18H,6-7,12-13H2,(H,24,29)
InChIKeyARNSCUZOAAQFCD-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.14
Rot. Bonds4

About 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

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 (PubChem CID 167998915) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-benzyl-7-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
PubChem CID167998915
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name3-benzyl-7-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESO=C1NC2CC(c3nc(-c4ccncc4)no3)CCC2C(=O)N1Cc1ccccc1
InChIInChI=1S/C22H21N5O3/c28-21-17-7-6-16(20-25-19(26-30-20)15-8-10-23-11-9-15)12-18(17)24-22(29)27(21)13-14-4-2-1-3-5-14/h1-5,8-11,16-18H,6-7,12-13H2,(H,24,29)
InChIKeyARNSCUZOAAQFCD-UHFFFAOYSA-N
XLogP3.14
TPSA101.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-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-phenylpropyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 156591375
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-[(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-(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
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
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
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
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-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-pentyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 75118779

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1NC2CC(c3nc(-c4ccncc4)no3)CCC2C(=O)N1Cc1ccccc1.
What is the InChIKey of 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?
The InChIKey is ARNSCUZOAAQFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c28-21-17-7-6-16(20-25-19(26-30-20)15-8-10-23-11-9-15)12-18(17)24-22(29)27(21)13-14-4-2-1-3-5-14/h1-5,8-11,16-18H,6-7,12-13H2,(H,24,29).
What are the key properties of 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?
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 has a molecular weight of 403.44 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167998915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).