[4-cyclobutyloxy-6-[2-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]quinolin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone

C39H42F2N4O3 — CID 163980589

About [4-cyclobutyloxy-6-[2-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]quinolin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone

[4-cyclobutyloxy-6-[2-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]quinolin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone (PubChem CID 163980589) has the molecular formula C39H42F2N4O3 and a molecular weight of 652.79 g/mol. Its IUPAC name is [4-cyclobutyloxy-6-[2-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]quinolin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-cyclobutyloxy-6-[2-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]quinolin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone
• PubChem CID: 163980589
• Molecular Formula: C39H42F2N4O3
• Molecular Weight: 652.79 g/mol
• Exact Mass: 652.32
• IUPAC Name: [4-cyclobutyloxy-6-[2-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]quinolin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone
• SMILES: Cc1ccccc1-c1noc(C2CC2)c1CC1CC2(CCN(c3ccc4nc(C(=O)N5CC(F)(F)C5)cc(OC5CCC5)c4c3)CC2)C1
• InChI: InChI=1S/C39H42F2N4O3/c1-24-5-2-3-8-29(24)35-31(36(48-43-35)26-9-10-26)17-25-20-38(21-25)13-15-44(16-14-38)27-11-12-32-30(18-27)34(47-28-6-4-7-28)19-33(42-32)37(46)45-22-39(40,41)23-45/h2-3,5,8,11-12,18-19,25-26,28H,4,6-7,9-10,13-17,20-23H2,1H3
• InChIKey: SYAMJBCKDFYVOQ-UHFFFAOYSA-N
• XLogP: 8.34
• TPSA: 71.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.79
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-cyclobutyloxy-6-[2-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]quinolin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone?

The IUPAC name of [4-cyclobutyloxy-6-[2-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]quinolin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone (CID 163980589) is [4-cyclobutyloxy-6-[2-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]quinolin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone.

What is the SMILES notation for [4-cyclobutyloxy-6-[2-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]quinolin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone?

The canonical SMILES for [4-cyclobutyloxy-6-[2-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]quinolin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone is Cc1ccccc1-c1noc(C2CC2)c1CC1CC2(CCN(c3ccc4nc(C(=O)N5CC(F)(F)C5)cc(OC5CCC5)c4c3)CC2)C1.

What is the InChIKey of [4-cyclobutyloxy-6-[2-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]quinolin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone?

The InChIKey is SYAMJBCKDFYVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42F2N4O3/c1-24-5-2-3-8-29(24)35-31(36(48-43-35)26-9-10-26)17-25-20-38(21-25)13-15-44(16-14-38)27-11-12-32-30(18-27)34(47-28-6-4-7-28)19-33(42-32)37(46)45-22-39(40,41)23-45/h2-3,5,8,11-12,18-19,25-26,28H,4,6-7,9-10,13-17,20-23H2,1H3.

What are the key properties of [4-cyclobutyloxy-6-[2-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]quinolin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone?

[4-cyclobutyloxy-6-[2-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]quinolin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone has a molecular weight of 652.79 g/mol, XLogP of 8.34, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-cyclobutyloxy-6-[2-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]quinolin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone is sourced from PubChem (CID 163980589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).