5-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2,3-dihydroisoindol-1-one

C27H25Cl2N3O3 — CID 139345385

About 5-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2,3-dihydroisoindol-1-one

5-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2,3-dihydroisoindol-1-one (PubChem CID 139345385) has the molecular formula C27H25Cl2N3O3 and a molecular weight of 510.42 g/mol. Its IUPAC name is 5-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2,3-dihydroisoindol-1-one.

Molecular Properties

• Compound Name: 5-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2,3-dihydroisoindol-1-one
• PubChem CID: 139345385
• Molecular Formula: C27H25Cl2N3O3
• Molecular Weight: 510.42 g/mol
• Exact Mass: 509.13
• IUPAC Name: 5-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2,3-dihydroisoindol-1-one
• SMILES: O=C1NCc2cc(N3C[C@@H]4C[C@H]3C[C@H]4OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)ccc21
• InChI: InChI=1S/C27H25Cl2N3O3/c28-21-2-1-3-22(29)24(21)25-20(26(35-31-25)14-4-5-14)13-34-23-10-18-9-16(23)12-32(18)17-6-7-19-15(8-17)11-30-27(19)33/h1-3,6-8,14,16,18,23H,4-5,9-13H2,(H,30,33)/t16-,18-,23+/m0/s1
• InChIKey: HXWTXISBBSVPOY-TXBYWVTISA-N
• XLogP: 5.95
• TPSA: 67.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.42
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2,3-dihydroisoindol-1-one?

The IUPAC name of 5-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2,3-dihydroisoindol-1-one (CID 139345385) is 5-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2,3-dihydroisoindol-1-one.

What is the SMILES notation for 5-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2,3-dihydroisoindol-1-one?

The canonical SMILES for 5-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2,3-dihydroisoindol-1-one is O=C1NCc2cc(N3C[C@@H]4C[C@H]3C[C@H]4OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)ccc21.

What is the InChIKey of 5-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2,3-dihydroisoindol-1-one?

The InChIKey is HXWTXISBBSVPOY-TXBYWVTISA-N. The full InChI is InChI=1S/C27H25Cl2N3O3/c28-21-2-1-3-22(29)24(21)25-20(26(35-31-25)14-4-5-14)13-34-23-10-18-9-16(23)12-32(18)17-6-7-19-15(8-17)11-30-27(19)33/h1-3,6-8,14,16,18,23H,4-5,9-13H2,(H,30,33)/t16-,18-,23+/m0/s1.

What are the key properties of 5-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2,3-dihydroisoindol-1-one?

5-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2,3-dihydroisoindol-1-one has a molecular weight of 510.42 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 139345385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).