N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-(3-isocyanophenyl)bicyclo[1.1.1]pentane-1-carboxamide

C27H29FN4O2 — CID 161019433

About N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-(3-isocyanophenyl)bicyclo[1.1.1]pentane-1-carboxamide

N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-(3-isocyanophenyl)bicyclo[1.1.1]pentane-1-carboxamide (PubChem CID 161019433) has the molecular formula C27H29FN4O2 and a molecular weight of 460.55 g/mol. Its IUPAC name is N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-(3-isocyanophenyl)bicyclo[1.1.1]pentane-1-carboxamide.

Molecular Properties

• Compound Name: N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-(3-isocyanophenyl)bicyclo[1.1.1]pentane-1-carboxamide
• PubChem CID: 161019433
• Molecular Formula: C27H29FN4O2
• Molecular Weight: 460.55 g/mol
• Exact Mass: 460.23
• IUPAC Name: N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-(3-isocyanophenyl)bicyclo[1.1.1]pentane-1-carboxamide
• SMILES: [C-]#[N+]c1cccc(N(CC23CCC(c4nc(C5CC5)no4)(CC2)CC3)C(=O)C23CC(F)(C2)C3)c1
• InChI: InChI=1S/C27H29FN4O2/c1-29-19-3-2-4-20(13-19)32(23(33)26-14-27(28,15-26)16-26)17-24-7-10-25(11-8-24,12-9-24)22-30-21(31-34-22)18-5-6-18/h2-4,13,18H,5-12,14-17H2
• InChIKey: TYEAFPOCGCEVSK-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 63.59 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.55
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-(3-isocyanophenyl)bicyclo[1.1.1]pentane-1-carboxamide (CID 161019433) is N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-(3-isocyanophenyl)bicyclo[1.1.1]pentane-1-carboxamide.

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

The canonical SMILES for N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-(3-isocyanophenyl)bicyclo[1.1.1]pentane-1-carboxamide is [C-]#[N+]c1cccc(N(CC23CCC(c4nc(C5CC5)no4)(CC2)CC3)C(=O)C23CC(F)(C2)C3)c1.

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

The InChIKey is TYEAFPOCGCEVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O2/c1-29-19-3-2-4-20(13-19)32(23(33)26-14-27(28,15-26)16-26)17-24-7-10-25(11-8-24,12-9-24)22-30-21(31-34-22)18-5-6-18/h2-4,13,18H,5-12,14-17H2.

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

N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-(3-isocyanophenyl)bicyclo[1.1.1]pentane-1-carboxamide has a molecular weight of 460.55 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-(3-isocyanophenyl)bicyclo[1.1.1]pentane-1-carboxamide is sourced from PubChem (CID 161019433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).