N-[[4-(5-cyclopropyl-1-methylpyrazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(2-oxo-3H-1,3-benzoxazol-6-yl)phenyl]bicyclo[1.1.1]pentane-1-carboxamide

C35H37FN4O3 — CID 155060865

About N-[[4-(5-cyclopropyl-1-methylpyrazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(2-oxo-3H-1,3-benzoxazol-6-yl)phenyl]bicyclo[1.1.1]pentane-1-carboxamide

N-[[4-(5-cyclopropyl-1-methylpyrazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(2-oxo-3H-1,3-benzoxazol-6-yl)phenyl]bicyclo[1.1.1]pentane-1-carboxamide (PubChem CID 155060865) has the molecular formula C35H37FN4O3 and a molecular weight of 580.70 g/mol. Its IUPAC name is N-[[4-(5-cyclopropyl-1-methylpyrazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(2-oxo-3H-1,3-benzoxazol-6-yl)phenyl]bicyclo[1.1.1]pentane-1-carboxamide.

Molecular Properties

• Compound Name: N-[[4-(5-cyclopropyl-1-methylpyrazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(2-oxo-3H-1,3-benzoxazol-6-yl)phenyl]bicyclo[1.1.1]pentane-1-carboxamide
• PubChem CID: 155060865
• Molecular Formula: C35H37FN4O3
• Molecular Weight: 580.70 g/mol
• Exact Mass: 580.28
• IUPAC Name: N-[[4-(5-cyclopropyl-1-methylpyrazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(2-oxo-3H-1,3-benzoxazol-6-yl)phenyl]bicyclo[1.1.1]pentane-1-carboxamide
• SMILES: Cn1nc(C23CCC(CN(C(=O)C45CC(F)(C4)C5)c4cccc(-c5ccc6[nH]c(=O)oc6c5)c4)(CC2)CC3)cc1C1CC1
• InChI: InChI=1S/C35H37FN4O3/c1-39-27(22-5-6-22)17-29(38-39)33-12-9-32(10-13-33,11-14-33)21-40(30(41)34-18-35(36,19-34)20-34)25-4-2-3-23(15-25)24-7-8-26-28(16-24)43-31(42)37-26/h2-4,7-8,15-17,22H,5-6,9-14,18-21H2,1H3,(H,37,42)
• InChIKey: RJIQKLKNUGGHQZ-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 84.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.70
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[4-(5-cyclopropyl-1-methylpyrazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(2-oxo-3H-1,3-benzoxazol-6-yl)phenyl]bicyclo[1.1.1]pentane-1-carboxamide?

The IUPAC name of N-[[4-(5-cyclopropyl-1-methylpyrazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(2-oxo-3H-1,3-benzoxazol-6-yl)phenyl]bicyclo[1.1.1]pentane-1-carboxamide (CID 155060865) is N-[[4-(5-cyclopropyl-1-methylpyrazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(2-oxo-3H-1,3-benzoxazol-6-yl)phenyl]bicyclo[1.1.1]pentane-1-carboxamide.

What is the SMILES notation for N-[[4-(5-cyclopropyl-1-methylpyrazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(2-oxo-3H-1,3-benzoxazol-6-yl)phenyl]bicyclo[1.1.1]pentane-1-carboxamide?

The canonical SMILES for N-[[4-(5-cyclopropyl-1-methylpyrazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(2-oxo-3H-1,3-benzoxazol-6-yl)phenyl]bicyclo[1.1.1]pentane-1-carboxamide is Cn1nc(C23CCC(CN(C(=O)C45CC(F)(C4)C5)c4cccc(-c5ccc6[nH]c(=O)oc6c5)c4)(CC2)CC3)cc1C1CC1.

What is the InChIKey of N-[[4-(5-cyclopropyl-1-methylpyrazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(2-oxo-3H-1,3-benzoxazol-6-yl)phenyl]bicyclo[1.1.1]pentane-1-carboxamide?

The InChIKey is RJIQKLKNUGGHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FN4O3/c1-39-27(22-5-6-22)17-29(38-39)33-12-9-32(10-13-33,11-14-33)21-40(30(41)34-18-35(36,19-34)20-34)25-4-2-3-23(15-25)24-7-8-26-28(16-24)43-31(42)37-26/h2-4,7-8,15-17,22H,5-6,9-14,18-21H2,1H3,(H,37,42).

What are the key properties of N-[[4-(5-cyclopropyl-1-methylpyrazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(2-oxo-3H-1,3-benzoxazol-6-yl)phenyl]bicyclo[1.1.1]pentane-1-carboxamide?

N-[[4-(5-cyclopropyl-1-methylpyrazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(2-oxo-3H-1,3-benzoxazol-6-yl)phenyl]bicyclo[1.1.1]pentane-1-carboxamide has a molecular weight of 580.70 g/mol, XLogP of 6.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(5-cyclopropyl-1-methylpyrazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(2-oxo-3H-1,3-benzoxazol-6-yl)phenyl]bicyclo[1.1.1]pentane-1-carboxamide is sourced from PubChem (CID 155060865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).