4-[4-[(1S,4S,5R)-5-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]-1-(oxan-4-ylsulfonyl)butan-2-one

C35H40ClFN2O6S — CID 153224850

About 4-[4-[(1S,4S,5R)-5-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]-1-(oxan-4-ylsulfonyl)butan-2-one

4-[4-[(1S,4S,5R)-5-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]-1-(oxan-4-ylsulfonyl)butan-2-one (PubChem CID 153224850) has the molecular formula C35H40ClFN2O6S and a molecular weight of 671.23 g/mol. Its IUPAC name is 4-[4-[(1S,4S,5R)-5-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]-1-(oxan-4-ylsulfonyl)butan-2-one.

Molecular Properties

• Compound Name: 4-[4-[(1S,4S,5R)-5-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]-1-(oxan-4-ylsulfonyl)butan-2-one
• PubChem CID: 153224850
• Molecular Formula: C35H40ClFN2O6S
• Molecular Weight: 671.23 g/mol
• Exact Mass: 670.23
• IUPAC Name: 4-[4-[(1S,4S,5R)-5-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]-1-(oxan-4-ylsulfonyl)butan-2-one
• SMILES: Cc1cccc(Cl)c1-c1noc(C2CC2)c1CO[C@@H]1C[C@@H]2C[C@H]1CN2c1ccc(CCC(=O)CS(=O)(=O)C2CCOCC2)cc1F
• InChI: InChI=1S/C35H40ClFN2O6S/c1-21-3-2-4-29(36)33(21)34-28(35(45-38-34)23-7-8-23)19-44-32-17-25-16-24(32)18-39(25)31-10-6-22(15-30(31)37)5-9-26(40)20-46(41,42)27-11-13-43-14-12-27/h2-4,6,10,15,23-25,27,32H,5,7-9,11-14,16-20H2,1H3/t24-,25-,32+/m0/s1
• InChIKey: WOJUIPUOXYNQIR-PNRGXICFSA-N
• XLogP: 6.60
• TPSA: 98.94 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.23
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1S,4S,5R)-5-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]-1-(oxan-4-ylsulfonyl)butan-2-one?

The IUPAC name of 4-[4-[(1S,4S,5R)-5-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]-1-(oxan-4-ylsulfonyl)butan-2-one (CID 153224850) is 4-[4-[(1S,4S,5R)-5-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]-1-(oxan-4-ylsulfonyl)butan-2-one.

What is the SMILES notation for 4-[4-[(1S,4S,5R)-5-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]-1-(oxan-4-ylsulfonyl)butan-2-one?

The canonical SMILES for 4-[4-[(1S,4S,5R)-5-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]-1-(oxan-4-ylsulfonyl)butan-2-one is Cc1cccc(Cl)c1-c1noc(C2CC2)c1CO[C@@H]1C[C@@H]2C[C@H]1CN2c1ccc(CCC(=O)CS(=O)(=O)C2CCOCC2)cc1F.

What is the InChIKey of 4-[4-[(1S,4S,5R)-5-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]-1-(oxan-4-ylsulfonyl)butan-2-one?

The InChIKey is WOJUIPUOXYNQIR-PNRGXICFSA-N. The full InChI is InChI=1S/C35H40ClFN2O6S/c1-21-3-2-4-29(36)33(21)34-28(35(45-38-34)23-7-8-23)19-44-32-17-25-16-24(32)18-39(25)31-10-6-22(15-30(31)37)5-9-26(40)20-46(41,42)27-11-13-43-14-12-27/h2-4,6,10,15,23-25,27,32H,5,7-9,11-14,16-20H2,1H3/t24-,25-,32+/m0/s1.

What are the key properties of 4-[4-[(1S,4S,5R)-5-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]-1-(oxan-4-ylsulfonyl)butan-2-one?

4-[4-[(1S,4S,5R)-5-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]-1-(oxan-4-ylsulfonyl)butan-2-one has a molecular weight of 671.23 g/mol, XLogP of 6.60, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(1S,4S,5R)-5-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]-1-(oxan-4-ylsulfonyl)butan-2-one is sourced from PubChem (CID 153224850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).