1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(oxolan-2-ylmethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione

C22H25BrN4O4 — CID 156591146

IUPAC1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(oxolan-2-ylmethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
SMILESO=C1C2CCCCC2N(Cc2nc(-c3ccc(Br)cc3)no2)C(=O)N1CC1CCCO1
InChIInChI=1S/C22H25BrN4O4/c23-15-9-7-14(8-10-15)20-24-19(31-25-20)13-26-18-6-2-1-5-17(18)21(28)27(22(26)29)12-16-4-3-11-30-16/h7-10,16-18H,1-6,11-13H2
InChIKeyBRZPIEHFINGYCM-UHFFFAOYSA-N
MW489.37 g/mol
LogP4.00
Rot. Bonds5

About 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(oxolan-2-ylmethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione

1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(oxolan-2-ylmethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione (PubChem CID 156591146) has the molecular formula C22H25BrN4O4 and a molecular weight of 489.37 g/mol. Its IUPAC name is 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(oxolan-2-ylmethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione.

Molecular Properties

Compound Name1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(oxolan-2-ylmethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
PubChem CID156591146
Molecular FormulaC22H25BrN4O4
Molecular Weight489.37 g/mol
Exact Mass488.11
IUPAC Name1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(oxolan-2-ylmethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
SMILESO=C1C2CCCCC2N(Cc2nc(-c3ccc(Br)cc3)no2)C(=O)N1CC1CCCO1
InChIInChI=1S/C22H25BrN4O4/c23-15-9-7-14(8-10-15)20-24-19(31-25-20)13-26-18-6-2-1-5-17(18)21(28)27(22(26)29)12-16-4-3-11-30-16/h7-10,16-18H,1-6,11-13H2
InChIKeyBRZPIEHFINGYCM-UHFFFAOYSA-N
XLogP4.00
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.37
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(oxolan-2-ylmethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione with MolForge

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Related Compounds

1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 156590149
1-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 156590111
3-cyclopropyl-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 167998105
3-propyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 167996839
1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 156590219
3-butan-2-yl-1-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 74610219
3-(2,5-dimethylphenyl)-1-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 156590249
1-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(furan-2-ylmethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 156590504
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(oxolan-2-ylmethyl)propanamide
CID 133209749
3-cyclopropyl-1-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 156593358
5-[[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 46812747
3-butan-2-yl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 74610215

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(oxolan-2-ylmethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione?
The IUPAC name of 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(oxolan-2-ylmethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione (CID 156591146) is 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(oxolan-2-ylmethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione.
What is the SMILES notation for 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(oxolan-2-ylmethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione?
The canonical SMILES for 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(oxolan-2-ylmethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione is O=C1C2CCCCC2N(Cc2nc(-c3ccc(Br)cc3)no2)C(=O)N1CC1CCCO1.
What is the InChIKey of 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(oxolan-2-ylmethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione?
The InChIKey is BRZPIEHFINGYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN4O4/c23-15-9-7-14(8-10-15)20-24-19(31-25-20)13-26-18-6-2-1-5-17(18)21(28)27(22(26)29)12-16-4-3-11-30-16/h7-10,16-18H,1-6,11-13H2.
What are the key properties of 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(oxolan-2-ylmethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione?
1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(oxolan-2-ylmethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione has a molecular weight of 489.37 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(oxolan-2-ylmethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione is sourced from PubChem (CID 156591146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).