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

C21H23FN4O3 — CID 167997139

IUPAC3-cyclopropyl-1-[[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
SMILESO=C1C2CCCCC2N(Cc2nc(Cc3cccc(F)c3)no2)C(=O)N1C1CC1
InChIInChI=1S/C21H23FN4O3/c22-14-5-3-4-13(10-14)11-18-23-19(29-24-18)12-25-17-7-2-1-6-16(17)20(27)26(21(25)28)15-8-9-15/h3-5,10,15-17H,1-2,6-9,11-12H2
InChIKeyLWKWILZVXGRMKC-UHFFFAOYSA-N
MW398.44 g/mol
LogP3.28
Rot. Bonds5

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

3-cyclopropyl-1-[[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione (PubChem CID 167997139) has the molecular formula C21H23FN4O3 and a molecular weight of 398.44 g/mol. Its IUPAC name is 3-cyclopropyl-1-[[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione.

Molecular Properties

Compound Name3-cyclopropyl-1-[[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
PubChem CID167997139
Molecular FormulaC21H23FN4O3
Molecular Weight398.44 g/mol
Exact Mass398.18
IUPAC Name3-cyclopropyl-1-[[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
SMILESO=C1C2CCCCC2N(Cc2nc(Cc3cccc(F)c3)no2)C(=O)N1C1CC1
InChIInChI=1S/C21H23FN4O3/c22-14-5-3-4-13(10-14)11-18-23-19(29-24-18)12-25-17-7-2-1-6-16(17)20(27)26(21(25)28)15-8-9-15/h3-5,10,15-17H,1-2,6-9,11-12H2
InChIKeyLWKWILZVXGRMKC-UHFFFAOYSA-N
XLogP3.28
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

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
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-[(3-fluorophenyl)methyl]-5-[[2-(methoxymethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 45202615
1-[2-[(2S)-1-[[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-2-yl]ethyl]pyrrolidin-2-one
CID 42121848
3-[(3-fluorophenyl)methyl]-5-[(4-phenylazepan-1-yl)methyl]-1,2,4-oxadiazole
CID 45242569
1-[1-[[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-2-phenylethanol
CID 45195309
3-[(3-fluorophenyl)methyl]-5-[[2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 45245257
5-(azetidin-3-yloxymethyl)-3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole;hydrochloride
CID 120893907
3-[[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 65345653
3-(chloromethyl)-5-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole
CID 43120187
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

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-[[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione?
The IUPAC name of 3-cyclopropyl-1-[[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione (CID 167997139) is 3-cyclopropyl-1-[[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione.
What is the SMILES notation for 3-cyclopropyl-1-[[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione?
The canonical SMILES for 3-cyclopropyl-1-[[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione is O=C1C2CCCCC2N(Cc2nc(Cc3cccc(F)c3)no2)C(=O)N1C1CC1.
What is the InChIKey of 3-cyclopropyl-1-[[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione?
The InChIKey is LWKWILZVXGRMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O3/c22-14-5-3-4-13(10-14)11-18-23-19(29-24-18)12-25-17-7-2-1-6-16(17)20(27)26(21(25)28)15-8-9-15/h3-5,10,15-17H,1-2,6-9,11-12H2.
What are the key properties of 3-cyclopropyl-1-[[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione?
3-cyclopropyl-1-[[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione has a molecular weight of 398.44 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-[[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione is sourced from PubChem (CID 167997139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).