N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(isocyanomethoxy)phenyl]bicyclo[1.1.1]pentane-1-carboxamide

C29H35FN4O3 — CID 163883187

About N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(isocyanomethoxy)phenyl]bicyclo[1.1.1]pentane-1-carboxamide

N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(isocyanomethoxy)phenyl]bicyclo[1.1.1]pentane-1-carboxamide (PubChem CID 163883187) has the molecular formula C29H35FN4O3 and a molecular weight of 506.62 g/mol. Its IUPAC name is N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(isocyanomethoxy)phenyl]bicyclo[1.1.1]pentane-1-carboxamide.

Molecular Properties

• Compound Name: N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(isocyanomethoxy)phenyl]bicyclo[1.1.1]pentane-1-carboxamide
• PubChem CID: 163883187
• Molecular Formula: C29H35FN4O3
• Molecular Weight: 506.62 g/mol
• Exact Mass: 506.27
• IUPAC Name: N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(isocyanomethoxy)phenyl]bicyclo[1.1.1]pentane-1-carboxamide
• SMILES: [C-]#[N+]COc1cccc(N(CC23CCC(c4noc(C(C)(C)C)n4)(CC2)CC3)C(=O)C23CC(F)(C2)C3)c1
• InChI: InChI=1S/C29H35FN4O3/c1-25(2,3)23-32-22(33-37-23)27-11-8-26(9-12-27,10-13-27)18-34(24(35)28-15-29(30,16-28)17-28)20-6-5-7-21(14-20)36-19-31-4/h5-7,14H,8-13,15-19H2,1-3H3
• InChIKey: PVBIQZWLIIJJGG-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 72.82 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.62
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(isocyanomethoxy)phenyl]bicyclo[1.1.1]pentane-1-carboxamide?

The IUPAC name of N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(isocyanomethoxy)phenyl]bicyclo[1.1.1]pentane-1-carboxamide (CID 163883187) is N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(isocyanomethoxy)phenyl]bicyclo[1.1.1]pentane-1-carboxamide.

What is the SMILES notation for N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(isocyanomethoxy)phenyl]bicyclo[1.1.1]pentane-1-carboxamide?

The canonical SMILES for N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(isocyanomethoxy)phenyl]bicyclo[1.1.1]pentane-1-carboxamide is [C-]#[N+]COc1cccc(N(CC23CCC(c4noc(C(C)(C)C)n4)(CC2)CC3)C(=O)C23CC(F)(C2)C3)c1.

What is the InChIKey of N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(isocyanomethoxy)phenyl]bicyclo[1.1.1]pentane-1-carboxamide?

The InChIKey is PVBIQZWLIIJJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN4O3/c1-25(2,3)23-32-22(33-37-23)27-11-8-26(9-12-27,10-13-27)18-34(24(35)28-15-29(30,16-28)17-28)20-6-5-7-21(14-20)36-19-31-4/h5-7,14H,8-13,15-19H2,1-3H3.

What are the key properties of N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(isocyanomethoxy)phenyl]bicyclo[1.1.1]pentane-1-carboxamide?

N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(isocyanomethoxy)phenyl]bicyclo[1.1.1]pentane-1-carboxamide has a molecular weight of 506.62 g/mol, XLogP of 6.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(isocyanomethoxy)phenyl]bicyclo[1.1.1]pentane-1-carboxamide is sourced from PubChem (CID 163883187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).