(3-methyloxetan-3-yl) N-(3-bromophenyl)-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate

C25H31BrFN3O4 — CID 159425725

About (3-methyloxetan-3-yl) N-(3-bromophenyl)-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate

(3-methyloxetan-3-yl) N-(3-bromophenyl)-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate (PubChem CID 159425725) has the molecular formula C25H31BrFN3O4 and a molecular weight of 536.44 g/mol. Its IUPAC name is (3-methyloxetan-3-yl) N-(3-bromophenyl)-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate.

Molecular Properties

• Compound Name: (3-methyloxetan-3-yl) N-(3-bromophenyl)-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate
• PubChem CID: 159425725
• Molecular Formula: C25H31BrFN3O4
• Molecular Weight: 536.44 g/mol
• Exact Mass: 535.15
• IUPAC Name: (3-methyloxetan-3-yl) N-(3-bromophenyl)-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate
• SMILES: CC1(OC(=O)N(CC23CCC(c4noc(C(C)(C)F)n4)(CC2)CC3)c2cccc(Br)c2)COC1
• InChI: InChI=1S/C25H31BrFN3O4/c1-22(2,27)20-28-19(29-34-20)25-10-7-24(8-11-25,9-12-25)14-30(18-6-4-5-17(26)13-18)21(31)33-23(3)15-32-16-23/h4-6,13H,7-12,14-16H2,1-3H3
• InChIKey: LQIBGBVNQBWTBG-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 77.69 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.44
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3-methyloxetan-3-yl) N-(3-bromophenyl)-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate?

The IUPAC name of (3-methyloxetan-3-yl) N-(3-bromophenyl)-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate (CID 159425725) is (3-methyloxetan-3-yl) N-(3-bromophenyl)-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate.

What is the SMILES notation for (3-methyloxetan-3-yl) N-(3-bromophenyl)-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate?

The canonical SMILES for (3-methyloxetan-3-yl) N-(3-bromophenyl)-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate is CC1(OC(=O)N(CC23CCC(c4noc(C(C)(C)F)n4)(CC2)CC3)c2cccc(Br)c2)COC1.

What is the InChIKey of (3-methyloxetan-3-yl) N-(3-bromophenyl)-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate?

The InChIKey is LQIBGBVNQBWTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrFN3O4/c1-22(2,27)20-28-19(29-34-20)25-10-7-24(8-11-25,9-12-25)14-30(18-6-4-5-17(26)13-18)21(31)33-23(3)15-32-16-23/h4-6,13H,7-12,14-16H2,1-3H3.

What are the key properties of (3-methyloxetan-3-yl) N-(3-bromophenyl)-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate?

(3-methyloxetan-3-yl) N-(3-bromophenyl)-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate has a molecular weight of 536.44 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3-methyloxetan-3-yl) N-(3-bromophenyl)-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate is sourced from PubChem (CID 159425725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).