5-[4-(azepan-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;5-[4-(azepan-1-yl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;3-(2-methoxyphenyl)-5-(3-nitro-4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole;5-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole

C80H74F6N16O16 — CID 159296962

IUPAC5-[4-(azepan-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;5-[4-(azepan-1-yl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;3-(2-methoxyphenyl)-5-(3-nitro-4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole;5-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
SMILESCOc1ccccc1-c1noc(-c2ccc(N3CCCC3)c([N+](=O)[O-])c2)n1.COc1ccccc1-c1noc(-c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)n1.O=[N+]([O-])c1cc(-c2nc(-c3ccccc3OC(F)(F)F)no2)ccc1N1CCCC1.O=[N+]([O-])c1cc(-c2nc(-c3ccccc3OC(F)(F)F)no2)ccc1N1CCCCCC1
InChIInChI=1S/C21H19F3N4O4.C21H22N4O4.C19H15F3N4O4.C19H18N4O4/c22-21(23,24)31-18-8-4-3-7-15(18)19-25-20(32-26-19)14-9-10-16(17(13-14)28(29)30)27-11-5-1-2-6-12-27;1-28-19-9-5-4-8-16(19)20-22-21(29-23-20)15-10-11-17(18(14-15)25(26)27)24-12-6-2-3-7-13-24;20-19(21,22)29-16-6-2-1-5-13(16)17-23-18(30-24-17)12-7-8-14(15(11-12)26(27)28)25-9-3-4-10-25;1-26-17-7-3-2-6-14(17)18-20-19(27-21-18)13-8-9-15(16(12-13)23(24)25)22-10-4-5-11-22/h3-4,7-10,13H,1-2,5-6,11-12H2;4-5,8-11,14H,2-3,6-7,12-13H2,1H3;1-2,5-8,11H,3-4,9-10H2;2-3,6-9,12H,4-5,10-11H2,1H3
InChIKeyLAVQMYLAXMCLSB-UHFFFAOYSA-N
MW1629.56 g/mol
LogP19.02
Rot. Bonds20

About 5-[4-(azepan-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;5-[4-(azepan-1-yl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;3-(2-methoxyphenyl)-5-(3-nitro-4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole;5-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole

5-[4-(azepan-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;5-[4-(azepan-1-yl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;3-(2-methoxyphenyl)-5-(3-nitro-4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole;5-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (PubChem CID 159296962) has the molecular formula C80H74F6N16O16 and a molecular weight of 1629.56 g/mol. Its IUPAC name is 5-[4-(azepan-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;5-[4-(azepan-1-yl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;3-(2-methoxyphenyl)-5-(3-nitro-4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole;5-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[4-(azepan-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;5-[4-(azepan-1-yl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;3-(2-methoxyphenyl)-5-(3-nitro-4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole;5-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
PubChem CID159296962
Molecular FormulaC80H74F6N16O16
Molecular Weight1629.56 g/mol
Exact Mass1628.54
IUPAC Name5-[4-(azepan-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;5-[4-(azepan-1-yl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;3-(2-methoxyphenyl)-5-(3-nitro-4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole;5-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
SMILESCOc1ccccc1-c1noc(-c2ccc(N3CCCC3)c([N+](=O)[O-])c2)n1.COc1ccccc1-c1noc(-c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)n1.O=[N+]([O-])c1cc(-c2nc(-c3ccccc3OC(F)(F)F)no2)ccc1N1CCCC1.O=[N+]([O-])c1cc(-c2nc(-c3ccccc3OC(F)(F)F)no2)ccc1N1CCCCCC1
InChIInChI=1S/C21H19F3N4O4.C21H22N4O4.C19H15F3N4O4.C19H18N4O4/c22-21(23,24)31-18-8-4-3-7-15(18)19-25-20(32-26-19)14-9-10-16(17(13-14)28(29)30)27-11-5-1-2-6-12-27;1-28-19-9-5-4-8-16(19)20-22-21(29-23-20)15-10-11-17(18(14-15)25(26)27)24-12-6-2-3-7-13-24;20-19(21,22)29-16-6-2-1-5-13(16)17-23-18(30-24-17)12-7-8-14(15(11-12)26(27)28)25-9-3-4-10-25;1-26-17-7-3-2-6-14(17)18-20-19(27-21-18)13-8-9-15(16(12-13)23(24)25)22-10-4-5-11-22/h3-4,7-10,13H,1-2,5-6,11-12H2;4-5,8-11,14H,2-3,6-7,12-13H2,1H3;1-2,5-8,11H,3-4,9-10H2;2-3,6-9,12H,4-5,10-11H2,1H3
InChIKeyLAVQMYLAXMCLSB-UHFFFAOYSA-N
XLogP19.02
TPSA378.12 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds20
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001629.56
LogP ≤ 519.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[4-(azepan-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;5-[4-(azepan-1-yl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;3-(2-methoxyphenyl)-5-(3-nitro-4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole;5-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(azepan-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;5-[4-(azepan-1-yl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;3-(2-methoxyphenyl)-5-(3-nitro-4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole;5-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[4-(azepan-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;5-[4-(azepan-1-yl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;3-(2-methoxyphenyl)-5-(3-nitro-4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole;5-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (CID 159296962) is 5-[4-(azepan-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;5-[4-(azepan-1-yl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;3-(2-methoxyphenyl)-5-(3-nitro-4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole;5-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[4-(azepan-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;5-[4-(azepan-1-yl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;3-(2-methoxyphenyl)-5-(3-nitro-4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole;5-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[4-(azepan-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;5-[4-(azepan-1-yl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;3-(2-methoxyphenyl)-5-(3-nitro-4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole;5-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is COc1ccccc1-c1noc(-c2ccc(N3CCCC3)c([N+](=O)[O-])c2)n1.COc1ccccc1-c1noc(-c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)n1.O=[N+]([O-])c1cc(-c2nc(-c3ccccc3OC(F)(F)F)no2)ccc1N1CCCC1.O=[N+]([O-])c1cc(-c2nc(-c3ccccc3OC(F)(F)F)no2)ccc1N1CCCCCC1.
What is the InChIKey of 5-[4-(azepan-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;5-[4-(azepan-1-yl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;3-(2-methoxyphenyl)-5-(3-nitro-4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole;5-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The InChIKey is LAVQMYLAXMCLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O4.C21H22N4O4.C19H15F3N4O4.C19H18N4O4/c22-21(23,24)31-18-8-4-3-7-15(18)19-25-20(32-26-19)14-9-10-16(17(13-14)28(29)30)27-11-5-1-2-6-12-27;1-28-19-9-5-4-8-16(19)20-22-21(29-23-20)15-10-11-17(18(14-15)25(26)27)24-12-6-2-3-7-13-24;20-19(21,22)29-16-6-2-1-5-13(16)17-23-18(30-24-17)12-7-8-14(15(11-12)26(27)28)25-9-3-4-10-25;1-26-17-7-3-2-6-14(17)18-20-19(27-21-18)13-8-9-15(16(12-13)23(24)25)22-10-4-5-11-22/h3-4,7-10,13H,1-2,5-6,11-12H2;4-5,8-11,14H,2-3,6-7,12-13H2,1H3;1-2,5-8,11H,3-4,9-10H2;2-3,6-9,12H,4-5,10-11H2,1H3.
What are the key properties of 5-[4-(azepan-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;5-[4-(azepan-1-yl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;3-(2-methoxyphenyl)-5-(3-nitro-4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole;5-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
5-[4-(azepan-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;5-[4-(azepan-1-yl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;3-(2-methoxyphenyl)-5-(3-nitro-4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole;5-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole has a molecular weight of 1629.56 g/mol, XLogP of 19.02, 20 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(azepan-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;5-[4-(azepan-1-yl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;3-(2-methoxyphenyl)-5-(3-nitro-4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole;5-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 159296962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).