2-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]quinoline-6-carboxylic acid

C31H28F3N3O5 — CID 140625222

About 2-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]quinoline-6-carboxylic acid

2-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]quinoline-6-carboxylic acid (PubChem CID 140625222) has the molecular formula C31H28F3N3O5 and a molecular weight of 579.58 g/mol. Its IUPAC name is 2-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]quinoline-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]quinoline-6-carboxylic acid
• PubChem CID: 140625222
• Molecular Formula: C31H28F3N3O5
• Molecular Weight: 579.58 g/mol
• Exact Mass: 579.20
• IUPAC Name: 2-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]quinoline-6-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(N3[C@@H]4CC[C@H]3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)ccc2c1
• InChI: InChI=1S/C31H28F3N3O5/c32-31(33,34)41-26-4-2-1-3-23(26)28-24(29(42-36-28)17-5-6-17)16-40-22-14-20-9-10-21(15-22)37(20)27-12-8-18-13-19(30(38)39)7-11-25(18)35-27/h1-4,7-8,11-13,17,20-22H,5-6,9-10,14-16H2,(H,38,39)/t20-,21+,22?
• InChIKey: KTOXRIFAUVRKDM-CBQGHPETSA-N
• XLogP: 7.08
• TPSA: 97.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.58
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]quinoline-6-carboxylic acid?

The IUPAC name of 2-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]quinoline-6-carboxylic acid (CID 140625222) is 2-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]quinoline-6-carboxylic acid.

What is the SMILES notation for 2-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]quinoline-6-carboxylic acid?

The canonical SMILES for 2-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]quinoline-6-carboxylic acid is O=C(O)c1ccc2nc(N3[C@@H]4CC[C@H]3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)ccc2c1.

What is the InChIKey of 2-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]quinoline-6-carboxylic acid?

The InChIKey is KTOXRIFAUVRKDM-CBQGHPETSA-N. The full InChI is InChI=1S/C31H28F3N3O5/c32-31(33,34)41-26-4-2-1-3-23(26)28-24(29(42-36-28)17-5-6-17)16-40-22-14-20-9-10-21(15-22)37(20)27-12-8-18-13-19(30(38)39)7-11-25(18)35-27/h1-4,7-8,11-13,17,20-22H,5-6,9-10,14-16H2,(H,38,39)/t20-,21+,22?.

What are the key properties of 2-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]quinoline-6-carboxylic acid?

2-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]quinoline-6-carboxylic acid has a molecular weight of 579.58 g/mol, XLogP of 7.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]quinoline-6-carboxylic acid is sourced from PubChem (CID 140625222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).