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

C34H35FN4O3 — CID 155060989

About N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(2-methyl-1,3-benzoxazol-5-yl)phenyl]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-(2-methyl-1,3-benzoxazol-5-yl)phenyl]bicyclo[1.1.1]pentane-1-carboxamide (PubChem CID 155060989) has the molecular formula C34H35FN4O3 and a molecular weight of 566.68 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-(2-methyl-1,3-benzoxazol-5-yl)phenyl]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-(2-methyl-1,3-benzoxazol-5-yl)phenyl]bicyclo[1.1.1]pentane-1-carboxamide
• PubChem CID: 155060989
• Molecular Formula: C34H35FN4O3
• Molecular Weight: 566.68 g/mol
• Exact Mass: 566.27
• IUPAC Name: N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(2-methyl-1,3-benzoxazol-5-yl)phenyl]bicyclo[1.1.1]pentane-1-carboxamide
• SMILES: Cc1nc2cc(-c3cccc(N(CC45CCC(c6nc(C7CC7)no6)(CC4)CC5)C(=O)C45CC(F)(C4)C5)c3)ccc2o1
• InChI: InChI=1S/C34H35FN4O3/c1-21-36-26-16-24(7-8-27(26)41-21)23-3-2-4-25(15-23)39(30(40)33-17-34(35,18-33)19-33)20-31-9-12-32(13-10-31,14-11-31)29-37-28(38-42-29)22-5-6-22/h2-4,7-8,15-16,22H,5-6,9-14,17-20H2,1H3
• InChIKey: TWKJRAVUACICNK-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 85.26 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.68
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-(2-methyl-1,3-benzoxazol-5-yl)phenyl]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-(2-methyl-1,3-benzoxazol-5-yl)phenyl]bicyclo[1.1.1]pentane-1-carboxamide (CID 155060989) is N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(2-methyl-1,3-benzoxazol-5-yl)phenyl]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-(2-methyl-1,3-benzoxazol-5-yl)phenyl]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-(2-methyl-1,3-benzoxazol-5-yl)phenyl]bicyclo[1.1.1]pentane-1-carboxamide is Cc1nc2cc(-c3cccc(N(CC45CCC(c6nc(C7CC7)no6)(CC4)CC5)C(=O)C45CC(F)(C4)C5)c3)ccc2o1.

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-(2-methyl-1,3-benzoxazol-5-yl)phenyl]bicyclo[1.1.1]pentane-1-carboxamide?

The InChIKey is TWKJRAVUACICNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN4O3/c1-21-36-26-16-24(7-8-27(26)41-21)23-3-2-4-25(15-23)39(30(40)33-17-34(35,18-33)19-33)20-31-9-12-32(13-10-31,14-11-31)29-37-28(38-42-29)22-5-6-22/h2-4,7-8,15-16,22H,5-6,9-14,17-20H2,1H3.

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-(2-methyl-1,3-benzoxazol-5-yl)phenyl]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-(2-methyl-1,3-benzoxazol-5-yl)phenyl]bicyclo[1.1.1]pentane-1-carboxamide has a molecular weight of 566.68 g/mol, XLogP of 7.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 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-(2-methyl-1,3-benzoxazol-5-yl)phenyl]bicyclo[1.1.1]pentane-1-carboxamide is sourced from PubChem (CID 155060989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).